NP-MRD: Showing NP-Card for Acinetodin (NP0016087)

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Record Information

Version

1.0

Created at

2021-01-06 01:09:54 UTC

Updated at

2021-07-15 17:21:44 UTC

NP-MRD ID

NP0016087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acinetodin

Provided By

NPAtlas

Description

Acinetodin is found in Acinetobacter and Acinetobacter gyllenbergii. It was first documented in 2017 (PMID: 28106375). Based on a literature review very few articles have been published on Acinetodin (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107133D          

265271  0  0  0  0            999 V2000
    1.4668    5.1450    3.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    4.3721    2.8163 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7866    2.8955    2.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3942    2.6557    3.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    2.1120    3.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8070    0.6487    2.9672 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -0.0610    2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -1.0739    2.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.2083    1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8306   -0.4262    0.8774 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9933   -0.7575   -0.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6980   -0.2082   -1.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8051   -0.5418   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -1.3522    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -1.1451   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -2.4163    1.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5687   -3.4462    0.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -4.8543    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -5.7601    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -5.0911    2.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6442   -6.1279    2.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6474   -7.4865    2.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3367   -8.1305    1.9274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6374   -7.9794    3.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8043   -8.7699    2.8022 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.8023   -5.6536    1.7874 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -5.4543    2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035   -6.4680    2.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -4.1866    3.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4503   -4.4151    4.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -3.6009    4.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657   -4.0841    4.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   -2.2123    3.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9664   -1.6222    3.9658 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488   -0.2727    3.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060    0.0064    3.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861    0.9173    4.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6461    2.1575    3.6391 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1783    2.7488    3.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9098    2.9959    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471    2.3515    1.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    4.0365    1.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    4.1416    0.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3388    4.6921   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    5.8347    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    3.9992   -0.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    4.2091   -1.6269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1741    3.4611   -2.8986 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5439    4.1737   -4.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    4.8568   -4.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    5.2200   -6.1043 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348    4.7835   -6.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    4.8764   -7.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    4.3186   -6.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    3.6808   -5.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    3.6123   -4.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881    4.1685   -4.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    4.0100   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022    4.8757   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    2.7694   -0.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    2.3477   -0.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9823    3.1341   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    4.2759   -0.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.6162   -1.7858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    3.0958   -2.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5280    2.1150   -3.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779    1.6901   -3.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    1.7121   -4.2254 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0404    1.2708   -5.2634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4639    2.7457   -6.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9733    2.7154   -6.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5460    3.8902   -5.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    4.8595   -5.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8105    3.9481   -4.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5761   -1.0098   -5.9610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -2.1068   -6.9431 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3622   -3.7103   -6.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -4.0714   -5.2385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -5.0894   -4.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5613   -6.4259   -5.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4786   -7.4107   -4.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904   -7.3900   -5.6669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503   -8.4437   -4.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -4.3770   -4.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072   -4.3979   -4.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -3.7509   -2.8440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624   -2.9391   -2.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0171   -2.9747   -2.8084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2942   -2.4056   -4.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3975   -1.8203   -4.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246   -1.3690   -6.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

265271  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107133D          

265271  0  0  0  0            999 V2000
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    4.8783    3.6320    4.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583    4.6333    6.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966    3.0455    6.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    1.5044    8.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.8941   10.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.3390   10.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    4.4071    9.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    5.0364    7.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    2.6921    6.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0016087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C92H125N21O27/c1-7-48(4)77-90(138)107-64(36-51-16-9-8-10-17-51)84(132)103-61(30-32-69(119)96-42-70(120)97-43-71(121)101-59(20-13-14-34-93)80(128)99-45-73(123)113-35-15-21-67(113)88(136)110-77)83(131)111-78(49(5)114)92(140)108-65(39-54-41-95-58-19-12-11-18-57(54)58)87(135)109-76(47(2)3)89(137)112-79(50(6)115)91(139)104-60(31-33-74(124)125)81(129)98-44-72(122)102-66(40-68(94)118)86(134)106-63(38-53-24-28-56(117)29-25-53)85(133)105-62(82(130)100-46-75(126)127)37-52-22-26-55(116)27-23-52/h8-12,16-19,22-29,41,47-50,59-67,76-79,95,114-117H,7,13-15,20-21,30-40,42-46,93H2,1-6H3,(H2,94,118)(H,96,119)(H,97,120)(H,98,129)(H,99,128)(H,100,130)(H,101,121)(H,102,122)(H,103,132)(H,104,139)(H,105,133)(H,106,134)(H,107,138)(H,108,140)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,124,125)(H,126,127)/t48-,49-,50+,59+,60+,61-,62-,63-,64-,65-,66+,67+,76+,77-,78+,79+/m0/s1

> <INCHI_KEY>
FZIYBBAIZQGTHJ-UHFFFAOYSA-N

> <FORMULA>
C92H125N21O27

> <MOLECULAR_WEIGHT>
1957.132

> <EXACT_MASS>
1955.905377849

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
265

> <JCHEM_AVERAGE_POLARIZABILITY>
197.96193651211516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(2R,3R)-2-[(2R)-2-[(2S)-2-[(2R,3S)-2-{[(3S,6S,9S,20R,28aR)-20-(4-aminobutyl)-6-benzyl-3-[(2S)-butan-2-yl]-1,4,7,12,15,18,21,24-octaoxo-octacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl]formamido}-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-hydroxybutanamido]-4-[({[(1R)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]butanoic acid

> <JCHEM_LOGP>
-10.103370236572161

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.84574527695705

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2118345689128875

> <JCHEM_PKA_STRONGEST_BASIC>
10.327488088077065

> <JCHEM_POLAR_SURFACE_AREA>
755.4300000000001

> <JCHEM_REFRACTIVITY>
491.36490000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2R,3R)-2-[(2R)-2-[(2S)-2-[(2R,3S)-2-{[(3S,6S,9S,20R,28aR)-20-(4-aminobutyl)-6-benzyl-3-[(2S)-butan-2-yl]-1,4,7,12,15,18,21,24-octaoxo-icosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl]formamido}-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-hydroxybutanamido]-4-[({[(1R)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-(carboxymethylcarbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

265271  0  0  0  0  0  0  0  0999 V2000
    1.4668    5.1450    3.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    4.3721    2.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.8955    2.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3942    2.6557    3.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    2.1120    3.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8070    0.6487    2.9672 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -0.0610    2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -1.0739    2.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    0.2083    1.0164 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8306   -0.4262    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -0.7575   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.2082   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.5418   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -1.3522    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462   -1.1451   -0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -2.4163    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -3.4462    0.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -4.8543    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -5.7601    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -5.0911    2.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6442   -6.1279    2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -7.4865    2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -8.1305    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   -7.9794    3.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -8.7699    2.8022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023   -5.6536    1.7874 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -5.4543    2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035   -6.4680    2.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -4.1866    3.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4503   -4.4151    4.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058   -3.6009    4.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657   -4.0841    4.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   -2.2123    3.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.467   5.145   3.989  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.910   4.372   2.816  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.787   2.896   2.790  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.394   2.656   3.388  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.908   2.112   3.264  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.807   0.649   2.967  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.835  -0.061   2.337  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.372  -1.074   2.937  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.439   0.208   1.016  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.831  -0.426   0.877  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.993  -0.758  -0.610  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.698  -0.208  -1.212  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.805  -0.542  -0.078  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.683  -1.352   0.020  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.746  -1.145  -0.828  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.434  -2.416   1.021  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.569  -3.446   0.472  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.767  -4.854   0.765  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.404  -5.760   0.026  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.482  -5.091   2.073  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.644  -6.128   2.775  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.647  -7.487   2.186  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.337  -8.130   1.927  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.637  -7.979   3.062  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.804  -8.770   2.802  0.00  0.00           N+0
HETATM   26  N   UNK     0       3.802  -5.654   1.787  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.966  -5.454   2.525  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.704  -6.468   2.752  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.443  -4.187   3.111  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.450  -4.415   4.121  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.606  -3.601   4.256  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.566  -4.084   4.918  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.680  -2.212   3.677  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.966  -1.622   3.966  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.349  -0.273   3.882  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.406   0.006   3.197  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.686   0.917   4.494  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.646   2.158   3.639  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.178   2.749   3.576  0.00  0.00           C+0
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HETATM   41  O   UNK     0       7.447   2.352   1.219  0.00  0.00           O+0
HETATM   42  N   UNK     0       5.938   4.037   1.734  0.00  0.00           N+0
HETATM   43  C   UNK     0       5.709   4.142   0.336  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.339   4.692  -0.055  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.041   5.835   0.400  0.00  0.00           O+0
HETATM   46  N   UNK     0       3.487   3.999  -0.916  0.00  0.00           N+0
HETATM   47  C   UNK     0       2.298   4.209  -1.627  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.174   3.461  -2.899  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.544   4.174  -4.161  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.611   4.857  -4.940  0.00  0.00           C+0
HETATM   51  N   UNK     0       2.152   5.220  -6.104  0.00  0.00           N+0
HETATM   52  C   UNK     0       3.435   4.784  -6.116  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.379   4.876  -7.123  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.646   4.319  -6.954  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.898   3.681  -5.714  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.959   3.612  -4.752  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.688   4.168  -4.921  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.028   4.010  -0.833  0.00  0.00           C+0
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HETATM   62  C   UNK     0      -1.982   3.134  -0.815  0.00  0.00           C+0
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HETATM   65  C   UNK     0      -4.009   3.096  -2.177  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.528   2.115  -3.198  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.778   1.690  -3.165  0.00  0.00           O+0
HETATM   68  N   UNK     0      -3.761   1.712  -4.225  0.00  0.00           N+0
HETATM   69  C   UNK     0      -3.040   1.271  -5.263  0.00  0.00           C+0
HETATM   70  C   UNK     0      -3.464   2.746  -6.134  0.00  0.00           C+0
HETATM   71  C   UNK     0      -4.973   2.715  -6.101  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.546   3.890  -5.372  0.00  0.00           C+0
HETATM   73  O   UNK     0      -4.771   4.859  -5.242  0.00  0.00           O+0
HETATM   74  O   UNK     0      -6.811   3.948  -4.827  0.00  0.00           O+0
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HETATM   78  C   UNK     0      -2.719  -2.107  -6.943  0.00  0.00           C+0
HETATM   79  C   UNK     0      -3.182  -3.333  -6.258  0.00  0.00           C+0
HETATM   80  O   UNK     0      -4.362  -3.710  -6.705  0.00  0.00           O+0
HETATM   81  N   UNK     0      -2.579  -4.071  -5.239  0.00  0.00           N+0
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HETATM   83  C   UNK     0      -3.561  -6.426  -5.013  0.00  0.00           C+0
HETATM   84  C   UNK     0      -2.479  -7.411  -4.971  0.00  0.00           C+0
HETATM   85  N   UNK     0      -1.290  -7.390  -5.667  0.00  0.00           N+0
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HETATM   90  C   UNK     0      -5.562  -2.939  -2.232  0.00  0.00           C+0
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HETATM   93  C   UNK     0      -6.397  -1.820  -4.946  0.00  0.00           C+0
HETATM   94  C   UNK     0      -6.825  -1.369  -6.135  0.00  0.00           C+0
HETATM   95  C   UNK     0      -8.139  -1.421  -6.504  0.00  0.00           C+0
HETATM   96  O   UNK     0      -8.553  -0.904  -7.742  0.00  0.00           O+0
HETATM   97  C   UNK     0      -9.051  -1.958  -5.635  0.00  0.00           C+0
HETATM   98  C   UNK     0      -8.679  -2.463  -4.449  0.00  0.00           C+0
HETATM   99  C   UNK     0      -5.854  -3.251  -0.838  0.00  0.00           C+0
HETATM  100  O   UNK     0      -5.369  -4.041  -0.045  0.00  0.00           O+0
HETATM  101  N   UNK     0      -6.993  -2.426  -0.360  0.00  0.00           N+0
HETATM  102  C   UNK     0      -7.644  -2.742   0.789  0.00  0.00           C+0
HETATM  103  C   UNK     0      -7.362  -2.812   2.200  0.00  0.00           C+0
HETATM  104  C   UNK     0      -7.035  -1.615   2.914  0.00  0.00           C+0
HETATM  105  C   UNK     0      -8.037  -0.664   3.099  0.00  0.00           C+0
HETATM  106  C   UNK     0      -7.810   0.504   3.754  0.00  0.00           C+0
HETATM  107  C   UNK     0      -6.582   0.775   4.259  0.00  0.00           C+0
HETATM  108  O   UNK     0      -6.374   2.010   4.911  0.00  0.00           O+0
HETATM  109  C   UNK     0      -5.528  -0.122   4.095  0.00  0.00           C+0
HETATM  110  C   UNK     0      -5.813  -1.324   3.396  0.00  0.00           C+0
HETATM  111  C   UNK     0      -9.084  -2.121   0.719  0.00  0.00           C+0
HETATM  112  O   UNK     0     -10.001  -2.919   1.151  0.00  0.00           O+0
HETATM  113  N   UNK     0      -9.307  -0.888   0.223  0.00  0.00           N+0
HETATM  114  C   UNK     0     -10.340   0.076   0.108  0.00  0.00           C+0
HETATM  115  C   UNK     0      -9.690   1.413  -0.050  0.00  0.00           C+0
HETATM  116  O   UNK     0      -8.573   1.536   0.608  0.00  0.00           O+0
HETATM  117  O   UNK     0     -10.080   2.457  -0.785  0.00  0.00           O+0
HETATM  118  C   UNK     0      -4.970   2.971  -0.982  0.00  0.00           C+0
HETATM  119  C   UNK     0      -5.721   4.201  -0.842  0.00  0.00           C+0
HETATM  120  O   UNK     0      -5.526   1.783  -0.825  0.00  0.00           O+0
HETATM  121  C   UNK     0      -1.078   0.930  -0.055  0.00  0.00           C+0
HETATM  122  C   UNK     0      -2.247   0.827   0.952  0.00  0.00           C+0
HETATM  123  C   UNK     0      -1.671   0.227  -1.289  0.00  0.00           C+0
HETATM  124  C   UNK     0       6.590   5.341  -0.156  0.00  0.00           C+0
HETATM  125  C   UNK     0       6.527   5.388  -1.692  0.00  0.00           C+0
HETATM  126  O   UNK     0       7.867   5.193   0.252  0.00  0.00           O+0
HETATM  127  N   UNK     0       6.452   1.541   3.945  0.00  0.00           N+0
HETATM  128  C   UNK     0       5.519   1.622   5.091  0.00  0.00           C+0
HETATM  129  O   UNK     0       5.197   0.611   5.722  0.00  0.00           O+0
HETATM  130  C   UNK     0       5.062   2.983   5.403  0.00  0.00           C+0
HETATM  131  C   UNK     0       5.569   3.610   6.649  0.00  0.00           C+0
HETATM  132  C   UNK     0       4.807   3.258   7.912  0.00  0.00           C+0
HETATM  133  C   UNK     0       5.033   2.126   8.618  0.00  0.00           C+0
HETATM  134  C   UNK     0       4.059   1.863   9.610  0.00  0.00           C+0
HETATM  135  C   UNK     0       2.989   2.632   9.823  0.00  0.00           C+0
HETATM  136  C   UNK     0       2.785   3.783   9.047  0.00  0.00           C+0
HETATM  137  C   UNK     0       3.712   4.073   8.121  0.00  0.00           C+0
HETATM  138  N   UNK     0       3.581   2.580   5.737  0.00  0.00           N+0
HETATM  139  C   UNK     0       2.772   2.036   4.793  0.00  0.00           C+0
HETATM  140  O   UNK     0       1.726   1.353   5.113  0.00  0.00           O+0
HETATM  141  H   UNK     0       1.802   6.196   3.853  0.00  0.00           H+0
HETATM  142  H   UNK     0       0.300   5.335   3.818  0.00  0.00           H+0
HETATM  143  H   UNK     0       1.625   4.812   4.977  0.00  0.00           H+0
HETATM  144  H   UNK     0       1.843   4.902   1.883  0.00  0.00           H+0
HETATM  145  H   UNK     0       3.134   4.513   2.978  0.00  0.00           H+0
HETATM  146  H   UNK     0       1.587   2.607   1.691  0.00  0.00           H+0
HETATM  147  H   UNK     0       0.458   3.070   4.486  0.00  0.00           H+0
HETATM  148  H   UNK     0       0.089   1.660   3.418  0.00  0.00           H+0
HETATM  149  H   UNK     0      -0.297   3.367   2.947  0.00  0.00           H+0
HETATM  150  H   UNK     0       3.845   2.553   2.997  0.00  0.00           H+0
HETATM  151  H   UNK     0       1.933   0.187   3.239  0.00  0.00           H+0
HETATM  152  H   UNK     0       4.580   1.262   0.794  0.00  0.00           H+0
HETATM  153  H   UNK     0       5.787  -1.336   1.499  0.00  0.00           H+0
HETATM  154  H   UNK     0       6.642   0.229   1.120  0.00  0.00           H+0
HETATM  155  H   UNK     0       6.894  -0.300  -1.057  0.00  0.00           H+0
HETATM  156  H   UNK     0       6.033  -1.868  -0.675  0.00  0.00           H+0
HETATM  157  H   UNK     0       4.430  -0.715  -2.133  0.00  0.00           H+0
HETATM  158  H   UNK     0       4.835   0.858  -1.319  0.00  0.00           H+0
HETATM  159  H   UNK     0       1.956  -2.021   1.934  0.00  0.00           H+0
HETATM  160  H   UNK     0       3.389  -2.959   1.280  0.00  0.00           H+0
HETATM  161  H   UNK     0       0.774  -3.186  -0.143  0.00  0.00           H+0
HETATM  162  H   UNK     0       2.594  -4.220   2.697  0.00  0.00           H+0
HETATM  163  H   UNK     0       1.805  -6.094   3.879  0.00  0.00           H+0
HETATM  164  H   UNK     0       0.579  -5.722   2.681  0.00  0.00           H+0
HETATM  165  H   UNK     0       2.274  -7.521   1.261  0.00  0.00           H+0
HETATM  166  H   UNK     0       2.245  -8.144   2.902  0.00  0.00           H+0
HETATM  167  H   UNK     0       0.562  -9.264   1.925  0.00  0.00           H+0
HETATM  168  H   UNK     0      -0.129  -7.958   0.969  0.00  0.00           H+0
HETATM  169  H   UNK     0      -1.097  -6.883   2.905  0.00  0.00           H+0
HETATM  170  H   UNK     0      -0.196  -7.983   4.038  0.00  0.00           H+0
HETATM  171  H   UNK     0      -2.495  -8.618   3.553  0.00  0.00           H+0
HETATM  172  H   UNK     0      -2.208  -8.516   1.891  0.00  0.00           H+0
HETATM  173  H   UNK     0       3.835  -6.262   0.938  0.00  0.00           H+0
HETATM  174  H   UNK     0       5.875  -3.558   2.306  0.00  0.00           H+0
HETATM  175  H   UNK     0       4.565  -3.730   3.604  0.00  0.00           H+0
HETATM  176  H   UNK     0       6.331  -5.225   4.770  0.00  0.00           H+0
HETATM  177  H   UNK     0       6.819  -1.667   4.066  0.00  0.00           H+0
HETATM  178  H   UNK     0       7.548  -2.425   2.558  0.00  0.00           H+0
HETATM  179  H   UNK     0       9.713  -2.335   4.265  0.00  0.00           H+0
HETATM  180  H   UNK     0       7.782   0.662   5.027  0.00  0.00           H+0
HETATM  181  H   UNK     0       9.417   1.199   5.336  0.00  0.00           H+0
HETATM  182  H   UNK     0       9.266   2.986   3.998  0.00  0.00           H+0
HETATM  183  H   UNK     0       8.909   1.920   2.608  0.00  0.00           H+0
HETATM  184  H   UNK     0       7.072   3.616   4.156  0.00  0.00           H+0
HETATM  185  H   UNK     0       5.460   4.543   2.468  0.00  0.00           H+0
HETATM  186  H   UNK     0       5.968   3.318  -0.282  0.00  0.00           H+0
HETATM  187  H   UNK     0       3.863   2.950  -1.020  0.00  0.00           H+0
HETATM  188  H   UNK     0       2.226   5.364  -1.801  0.00  0.00           H+0
HETATM  189  H   UNK     0       1.196   2.961  -3.070  0.00  0.00           H+0
HETATM  190  H   UNK     0       2.889   2.552  -2.897  0.00  0.00           H+0
HETATM  191  H   UNK     0       0.577   5.088  -4.660  0.00  0.00           H+0
HETATM  192  H   UNK     0       1.673   5.721  -6.909  0.00  0.00           H+0
HETATM  193  H   UNK     0       4.140   5.389  -8.080  0.00  0.00           H+0
HETATM  194  H   UNK     0       6.320   4.320  -7.776  0.00  0.00           H+0
HETATM  195  H   UNK     0       6.892   3.260  -5.614  0.00  0.00           H+0
HETATM  196  H   UNK     0       5.162   3.167  -3.776  0.00  0.00           H+0
HETATM  197  H   UNK     0       0.874   1.976  -1.523  0.00  0.00           H+0
HETATM  198  H   UNK     0      -0.734   2.851   0.753  0.00  0.00           H+0
HETATM  199  H   UNK     0      -2.296   1.905  -2.477  0.00  0.00           H+0
HETATM  200  H   UNK     0      -4.124   4.129  -2.626  0.00  0.00           H+0
HETATM  201  H   UNK     0      -3.826   0.451  -3.753  0.00  0.00           H+0
HETATM  202  H   UNK     0      -1.908   1.597  -5.182  0.00  0.00           H+0
HETATM  203  H   UNK     0      -2.909   2.603  -6.952  0.00  0.00           H+0
HETATM  204  H   UNK     0      -3.057   3.401  -5.308  0.00  0.00           H+0
HETATM  205  H   UNK     0      -5.386   2.897  -7.140  0.00  0.00           H+0
HETATM  206  H   UNK     0      -5.436   1.801  -5.771  0.00  0.00           H+0
HETATM  207  H   UNK     0      -6.984   3.992  -3.795  0.00  0.00           H+0
HETATM  208  H   UNK     0      -2.077  -1.189  -5.100  0.00  0.00           H+0
HETATM  209  H   UNK     0      -1.574  -2.348  -7.139  0.00  0.00           H+0
HETATM  210  H   UNK     0      -3.218  -1.805  -7.815  0.00  0.00           H+0
HETATM  211  H   UNK     0      -1.594  -3.911  -5.031  0.00  0.00           H+0
HETATM  212  H   UNK     0      -2.737  -5.219  -3.530  0.00  0.00           H+0
HETATM  213  H   UNK     0      -3.718  -6.277  -6.232  0.00  0.00           H+0
HETATM  214  H   UNK     0      -4.546  -6.883  -4.817  0.00  0.00           H+0
HETATM  215  H   UNK     0      -0.414  -6.973  -5.212  0.00  0.00           H+0
HETATM  216  H   UNK     0      -1.230  -7.800  -6.631  0.00  0.00           H+0
HETATM  217  H   UNK     0      -3.719  -3.952  -2.248  0.00  0.00           H+0
HETATM  218  H   UNK     0      -5.297  -1.824  -2.382  0.00  0.00           H+0
HETATM  219  H   UNK     0      -7.114  -4.182  -2.949  0.00  0.00           H+0
HETATM  220  H   UNK     0      -7.779  -2.842  -2.044  0.00  0.00           H+0
HETATM  221  H   UNK     0      -5.378  -1.727  -4.613  0.00  0.00           H+0
HETATM  222  H   UNK     0      -6.128  -0.912  -6.842  0.00  0.00           H+0
HETATM  223  H   UNK     0      -7.823  -0.504  -8.367  0.00  0.00           H+0
HETATM  224  H   UNK     0     -10.128  -2.023  -5.920  0.00  0.00           H+0
HETATM  225  H   UNK     0      -9.378  -2.909  -3.727  0.00  0.00           H+0
HETATM  226  H   UNK     0      -7.164  -1.569  -0.971  0.00  0.00           H+0
HETATM  227  H   UNK     0      -7.901  -3.928   0.588  0.00  0.00           H+0
HETATM  228  H   UNK     0      -8.127  -3.379   2.723  0.00  0.00           H+0
HETATM  229  H   UNK     0      -6.434  -3.554   2.298  0.00  0.00           H+0
HETATM  230  H   UNK     0      -9.067  -0.801   2.729  0.00  0.00           H+0
HETATM  231  H   UNK     0      -8.617   1.205   3.902  0.00  0.00           H+0
HETATM  232  H   UNK     0      -5.423   2.198   5.245  0.00  0.00           H+0
HETATM  233  H   UNK     0      -4.590   0.102   4.489  0.00  0.00           H+0
HETATM  234  H   UNK     0      -4.944  -2.008   3.325  0.00  0.00           H+0
HETATM  235  H   UNK     0      -8.508  -0.623  -0.596  0.00  0.00           H+0
HETATM  236  H   UNK     0     -11.137  -0.091  -0.623  0.00  0.00           H+0
HETATM  237  H   UNK     0     -10.884   0.134   1.124  0.00  0.00           H+0
HETATM  238  H   UNK     0      -9.575   3.319  -0.890  0.00  0.00           H+0
HETATM  239  H   UNK     0      -4.155   2.939  -0.074  0.00  0.00           H+0
HETATM  240  H   UNK     0      -6.757   4.127  -0.593  0.00  0.00           H+0
HETATM  241  H   UNK     0      -5.109   4.889  -0.140  0.00  0.00           H+0
HETATM  242  H   UNK     0      -5.625   4.837  -1.809  0.00  0.00           H+0
HETATM  243  H   UNK     0      -5.238   1.127  -0.229  0.00  0.00           H+0
HETATM  244  H   UNK     0      -0.224   0.430   0.340  0.00  0.00           H+0
HETATM  245  H   UNK     0      -1.905   0.055   1.744  0.00  0.00           H+0
HETATM  246  H   UNK     0      -2.365   1.772   1.532  0.00  0.00           H+0
HETATM  247  H   UNK     0      -3.170   0.470   0.578  0.00  0.00           H+0
HETATM  248  H   UNK     0      -1.181   0.497  -2.196  0.00  0.00           H+0
HETATM  249  H   UNK     0      -2.778   0.389  -1.267  0.00  0.00           H+0
HETATM  250  H   UNK     0      -1.534  -0.844  -1.115  0.00  0.00           H+0
HETATM  251  H   UNK     0       6.070   6.210   0.234  0.00  0.00           H+0
HETATM  252  H   UNK     0       6.768   4.400  -2.105  0.00  0.00           H+0
HETATM  253  H   UNK     0       5.547   5.780  -1.985  0.00  0.00           H+0
HETATM  254  H   UNK     0       7.332   6.147  -1.945  0.00  0.00           H+0
HETATM  255  H   UNK     0       8.303   6.085   0.141  0.00  0.00           H+0
HETATM  256  H   UNK     0       6.524   0.688   3.459  0.00  0.00           H+0
HETATM  257  H   UNK     0       4.878   3.632   4.572  0.00  0.00           H+0
HETATM  258  H   UNK     0       5.858   4.633   6.580  0.00  0.00           H+0
HETATM  259  H   UNK     0       6.597   3.046   6.905  0.00  0.00           H+0
HETATM  260  H   UNK     0       5.868   1.504   8.530  0.00  0.00           H+0
HETATM  261  H   UNK     0       4.198   0.894  10.200  0.00  0.00           H+0
HETATM  262  H   UNK     0       2.205   2.339  10.570  0.00  0.00           H+0
HETATM  263  H   UNK     0       1.922   4.407   9.218  0.00  0.00           H+0
HETATM  264  H   UNK     0       3.648   5.036   7.492  0.00  0.00           H+0
HETATM  265  H   UNK     0       3.279   2.692   6.675  0.00  0.00           H+0
CONECT    1    2  141  142  143                                             
CONECT    2    1    3  144  145                                             
CONECT    3    2    4    5  146                                             
CONECT    4    3  147  148  149                                             
CONECT    5    3    6  139  150                                             
CONECT    6    5    7  151                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13  152                                             
CONECT   10    9   11  153  154                                             
CONECT   11   10   12  155  156                                             
CONECT   12   11   13  157  158                                             
CONECT   13   12   14    9                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17  159  160                                             
CONECT   17   16   18  161                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26  162                                             
CONECT   21   20   22  163  164                                             
CONECT   22   21   23  165  166                                             
CONECT   23   22   24  167  168                                             
CONECT   24   23   25  169  170                                             
CONECT   25   24  171  172                                                  
CONECT   26   20   27  173                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30  174  175                                             
CONECT   30   29   31  176                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34  177  178                                             
CONECT   34   33   35  179                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  180  181                                             
CONECT   38   37   39  182  183                                             
CONECT   39   38   40  127  184                                             
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  185                                                  
CONECT   43   42   44  124  186                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  187                                                  
CONECT   47   46   48   58  188                                             
CONECT   48   47   49  189  190                                             
CONECT   49   48   50   57                                                  
CONECT   50   49   51  191                                                  
CONECT   51   50   52  192                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54  193                                                  
CONECT   54   53   55  194                                                  
CONECT   55   54   56  195                                                  
CONECT   56   55   57  196                                                  
CONECT   57   56   49   52                                                  
CONECT   58   47   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61  197                                                  
CONECT   61   60   62  121  198                                             
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65  199                                                  
CONECT   65   64   66  118  200                                             
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69  201                                                  
CONECT   69   68   70   75  202                                             
CONECT   70   69   71  203  204                                             
CONECT   71   70   72  205  206                                             
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72  207                                                       
CONECT   75   69   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78  208                                                  
CONECT   78   77   79  209  210                                             
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82  211                                                  
CONECT   82   81   83   87  212                                             
CONECT   83   82   84  213  214                                             
CONECT   84   83   85   86                                                  
CONECT   85   84  215  216                                                  
CONECT   86   84                                                            
CONECT   87   82   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90  217                                                  
CONECT   90   89   91   99  218                                             
CONECT   91   90   92  219  220                                             
CONECT   92   91   93   98                                                  
CONECT   93   92   94  221                                                  
CONECT   94   93   95  222                                                  
CONECT   95   94   96   97                                                  
CONECT   96   95  223                                                       
CONECT   97   95   98  224                                                  
CONECT   98   97   92  225                                                  
CONECT   99   90  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99  102  226                                                  
CONECT  102  101  103  111  227                                             
CONECT  103  102  104  228  229                                             
CONECT  104  103  105  110                                                  
CONECT  105  104  106  230                                                  
CONECT  106  105  107  231                                                  
CONECT  107  106  108  109                                                  
CONECT  108  107  232                                                       
CONECT  109  107  110  233                                                  
CONECT  110  109  104  234                                                  
CONECT  111  102  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111  114  235                                                  
CONECT  114  113  115  236  237                                             
CONECT  115  114  116  117                                                  
CONECT  116  115                                                            
CONECT  117  115  238                                                       
CONECT  118   65  119  120  239                                             
CONECT  119  118  240  241  242                                             
CONECT  120  118  243                                                       
CONECT  121   61  122  123  244                                             
CONECT  122  121  245  246  247                                             
CONECT  123  121  248  249  250                                             
CONECT  124   43  125  126  251                                             
CONECT  125  124  252  253  254                                             
CONECT  126  124  255                                                       
CONECT  127   39  128  256                                                  
CONECT  128  127  129  130                                                  
CONECT  129  128                                                            
CONECT  130  128  131  138  257                                             
CONECT  131  130  132  258  259                                             
CONECT  132  131  133  137                                                  
CONECT  133  132  134  260                                                  
CONECT  134  133  135  261                                                  
CONECT  135  134  136  262                                                  
CONECT  136  135  137  263                                                  
CONECT  137  136  132  264                                                  
CONECT  138  130  139  265                                                  
CONECT  139  138  140    5                                                  
CONECT  140  139                                                            
CONECT  141    1                                                            
CONECT  142    1                                                            
CONECT  143    1                                                            
CONECT  144    2                                                            
CONECT  145    2                                                            
CONECT  146    3                                                            
CONECT  147    4                                                            
CONECT  148    4                                                            
CONECT  149    4                                                            
CONECT  150    5                                                            
CONECT  151    6                                                            
CONECT  152    9                                                            
CONECT  153   10                                                            
CONECT  154   10                                                            
CONECT  155   11                                                            
CONECT  156   11                                                            
CONECT  157   12                                                            
CONECT  158   12                                                            
CONECT  159   16                                                            
CONECT  160   16                                                            
CONECT  161   17                                                            
CONECT  162   20                                                            
CONECT  163   21                                                            
CONECT  164   21                                                            
CONECT  165   22                                                            
CONECT  166   22                                                            
CONECT  167   23                                                            
CONECT  168   23                                                            
CONECT  169   24                                                            
CONECT  170   24                                                            
CONECT  171   25                                                            
CONECT  172   25                                                            
CONECT  173   26                                                            
CONECT  174   29                                                            
CONECT  175   29                                                            
CONECT  176   30                                                            
CONECT  177   33                                                            
CONECT  178   33                                                            
CONECT  179   34                                                            
CONECT  180   37                                                            
CONECT  181   37                                                            
CONECT  182   38                                                            
CONECT  183   38                                                            
CONECT  184   39                                                            
CONECT  185   42                                                            
CONECT  186   43                                                            
CONECT  187   46                                                            
CONECT  188   47                                                            
CONECT  189   48                                                            
CONECT  190   48                                                            
CONECT  191   50                                                            
CONECT  192   51                                                            
CONECT  193   53                                                            
CONECT  194   54                                                            
CONECT  195   55                                                            
CONECT  196   56                                                            
CONECT  197   60                                                            
CONECT  198   61                                                            
CONECT  199   64                                                            
CONECT  200   65                                                            
CONECT  201   68                                                            
CONECT  202   69                                                            
CONECT  203   70                                                            
CONECT  204   70                                                            
CONECT  205   71                                                            
CONECT  206   71                                                            
CONECT  207   74                                                            
CONECT  208   77                                                            
CONECT  209   78                                                            
CONECT  210   78                                                            
CONECT  211   81                                                            
CONECT  212   82                                                            
CONECT  213   83                                                            
CONECT  214   83                                                            
CONECT  215   85                                                            
CONECT  216   85                                                            
CONECT  217   89                                                            
CONECT  218   90                                                            
CONECT  219   91                                                            
CONECT  220   91                                                            
CONECT  221   93                                                            
CONECT  222   94                                                            
CONECT  223   96                                                            
CONECT  224   97                                                            
CONECT  225   98                                                            
CONECT  226  101                                                            
CONECT  227  102                                                            
CONECT  228  103                                                            
CONECT  229  103                                                            
CONECT  230  105                                                            
CONECT  231  106                                                            
CONECT  232  108                                                            
CONECT  233  109                                                            
CONECT  234  110                                                            
CONECT  235  113                                                            
CONECT  236  114                                                            
CONECT  237  114                                                            
CONECT  238  117                                                            
CONECT  239  118                                                            
CONECT  240  119                                                            
CONECT  241  119                                                            
CONECT  242  119                                                            
CONECT  243  120                                                            
CONECT  244  121                                                            
CONECT  245  122                                                            
CONECT  246  122                                                            
CONECT  247  122                                                            
CONECT  248  123                                                            
CONECT  249  123                                                            
CONECT  250  123                                                            
CONECT  251  124                                                            
CONECT  252  125                                                            
CONECT  253  125                                                            
CONECT  254  125                                                            
CONECT  255  126                                                            
CONECT  256  127                                                            
CONECT  257  130                                                            
CONECT  258  131                                                            
CONECT  259  131                                                            
CONECT  260  133                                                            
CONECT  261  134                                                            
CONECT  262  135                                                            
CONECT  263  136                                                            
CONECT  264  137                                                            
CONECT  265  138                                                            
MASTER        0    0    0    0    0    0    0    0  265    0  542    0
END

RDKit          3D

265271  0  0  0  0  0  0  0  0999 V2000
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M  END

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Value

Source

4-{[2-({2-[(2-{[2-({[20-(4-aminobutyl)-6-benzyl-3-(butan-2-yl)-1,4,7,12,15,18,21-heptahydroxy-24-oxo-3H,6H,9H,10H,11H,14H,17H,20H,23H,24H,26H,27H,28H,28ah-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl](hydroxy)methylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1,3-dihydroxybutylidene]amino}-4-({[(1-{[1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)butanoate

Generator

Chemical Formula

C₉₂H₁₂₅N₂₁O₂₇

Average Mass

1957.1320 Da

Monoisotopic Mass

1955.90538 Da

IUPAC Name

(4R)-4-[(2R,3R)-2-[(2R)-2-[(2S)-2-[(2R,3S)-2-{[(3S,6S,9S,20R,28aR)-20-(4-aminobutyl)-6-benzyl-3-[(2S)-butan-2-yl]-1,4,7,12,15,18,21,24-octaoxo-octacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl]formamido}-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-hydroxybutanamido]-4-[({[(1R)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]butanoic acid

Traditional Name

(4R)-4-[(2R,3R)-2-[(2R)-2-[(2S)-2-[(2R,3S)-2-{[(3S,6S,9S,20R,28aR)-20-(4-aminobutyl)-6-benzyl-3-[(2S)-butan-2-yl]-1,4,7,12,15,18,21,24-octaoxo-icosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclohexacosan-9-yl]formamido}-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-3-hydroxybutanamido]-4-[({[(1R)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-(carboxymethylcarbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)CCC(NC(=O)C(CC2=CC=CC=C2)NC1=O)C(=O)NC(C(C)O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCC(O)=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C92H125N21O27/c1-7-48(4)77-90(138)107-64(36-51-16-9-8-10-17-51)84(132)103-61(30-32-69(119)96-42-70(120)97-43-71(121)101-59(20-13-14-34-93)80(128)99-45-73(123)113-35-15-21-67(113)88(136)110-77)83(131)111-78(49(5)114)92(140)108-65(39-54-41-95-58-19-12-11-18-57(54)58)87(135)109-76(47(2)3)89(137)112-79(50(6)115)91(139)104-60(31-33-74(124)125)81(129)98-44-72(122)102-66(40-68(94)118)86(134)106-63(38-53-24-28-56(117)29-25-53)85(133)105-62(82(130)100-46-75(126)127)37-52-22-26-55(116)27-23-52/h8-12,16-19,22-29,41,47-50,59-67,76-79,95,114-117H,7,13-15,20-21,30-40,42-46,93H2,1-6H3,(H2,94,118)(H,96,119)(H,97,120)(H,98,129)(H,99,128)(H,100,130)(H,101,121)(H,102,122)(H,103,132)(H,104,139)(H,105,133)(H,106,134)(H,107,138)(H,108,140)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,124,125)(H,126,127)

InChI Key

FZIYBBAIZQGTHJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acinetobacter	NPAtlas	28106375
Acinetobacter gyllenbergii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-10	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	10.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	755.43 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	491.36 m³·mol⁻¹	ChemAxon
Polarizability	197.96 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028369

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Metelev M, Arseniev A, Bushin LB, Kuznedelov K, Artamonova TO, Kondratenko R, Khodorkovskii M, Seyedsayamdost MR, Severinov K: Acinetodin and Klebsidin, RNA Polymerase Targeting Lasso Peptides Produced by Human Isolates of Acinetobacter gyllenbergii and Klebsiella pneumoniae. ACS Chem Biol. 2017 Mar 17;12(3):814-824. doi: 10.1021/acschembio.6b01154. Epub 2017 Feb 3. [PubMed:28106375 ]
Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190 ]
Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]

Showing NP-Card for Acinetodin (NP0016087)

MOL for NP0016087 (Acinetodin)

3D MOL for NP0016087 (Acinetodin)

3D SDF for NP0016087 (Acinetodin)

3D-SDF for NP0016087 (Acinetodin)

PDB for NP0016087 (Acinetodin)

3D PDB for NP0016087 (Acinetodin)

SMILES for NP0016087 (Acinetodin)

INCHI for NP0016087 (Acinetodin)

Structure for NP0016087 (Acinetodin)

3D Structure for NP0016087 (Acinetodin)