Np mrd loader

Showing NP-Card for GE2270 B1 (NP0022368)

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Record Information
Version1.0
Created at2021-01-06 07:33:48 UTC
Updated at2021-07-15 17:38:51 UTC
NP-MRD IDNP0022368
Secondary Accession NumbersNone
Natural Product Identification
Common NameGE2270 B1
Provided ByNPAtlasNPAtlas Logo
Description GE2270 B1 is found in Planobispora rosea. It was first documented in 1995 (PMID: 7647369). Based on a literature review very few articles have been published on GE 2270A.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022368 (GE2270 B1)


  Mrv1652307042108073D          

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M  END
Download

3D MOL for NP0022368 (GE2270 B1)

     RDKit          3D

139149  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0022368 (GE2270 B1)


  Mrv1652307042108073D          

139149  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0022368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C(SC(=N2)[C@]([H])(N([H])C(=O)C2=C(SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC1=N2)C1=NC(=C([H])S1)C1=N[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H])C([H])([H])O1)C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C55H53N15O10S6/c1-23(2)38-54-69-41(35(86-54)18-79-4)46(76)58-16-37(72)66-42(43(73)25-9-6-5-7-10-25)53-65-33(22-84-53)51-62-30(19-82-51)40-26(49-63-31(20-81-49)45(75)60-28(15-36(56)71)52-68-39(24(3)85-52)47(77)67-38)12-13-27(59-40)50-64-32(21-83-50)48-61-29(17-80-48)55(78)70-14-8-11-34(70)44(57)74/h5-7,9-10,12-13,19-23,28-29,34,38,42-43,73H,8,11,14-18H2,1-4H3,(H2,56,71)(H2,57,74)(H,58,76)(H,60,75)(H,66,72)(H,67,77)/t28-,29-,34+,38-,42+,43-/m1/s1

> <INCHI_KEY>
JMKLDKKRJNPACS-UHFFFAOYSA-N

> <FORMULA>
C55H53N15O10S6

> <MOLECULAR_WEIGHT>
1276.48

> <EXACT_MASS>
1275.242410011

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
132.15774512865448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(4R)-2-{2-[(18R,25R,35S)-18-(carbamoylmethyl)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.044814625333332

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.889113307339642

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.445071071864321

> <JCHEM_PKA_STRONGEST_BASIC>
0.3033062130051488

> <JCHEM_POLAR_SURFACE_AREA>
364.1699999999999

> <JCHEM_REFRACTIVITY>
345.59259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(4R)-2-{2-[(18R,25R,35S)-18-(carbamoylmethyl)-35-[(R)-hydroxy(phenyl)methyl]-25-isopropyl-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022368 (GE2270 B1)

     RDKit          3D

139149  0  0  0  0  0  0  0  0999 V2000
  -13.0407   -0.1884   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8192   -0.1212   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8169    0.7378   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5041    0.2652   -1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0480   -1.1543   -0.6943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3770   -0.8464   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2496    0.3182   -1.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2796    0.9029   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0431    2.2119   -2.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8751    2.6647   -3.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989    3.0007   -2.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9018    2.6954   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440    3.9265   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662    4.7102    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490    4.2452   -1.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    3.2644   -1.1139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8151    3.5523   -2.2410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7588    2.6550   -2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    4.9484   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    5.9200   -2.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    7.1970   -2.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    7.5429   -2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    6.5743   -1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    5.2819   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    3.4344    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    2.6943    0.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    2.8943    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    3.9628    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    4.5701    1.4977 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    2.0186    2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    1.5020    1.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    0.7569    1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.5699    3.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    1.4728    3.7665 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.2024    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    0.4294    1.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    0.0099    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    0.2747    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3782   -0.0282    0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.3611    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8217    0.0252    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9525    0.3878    0.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109   -0.1118   -0.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1957   -0.4495    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0987   -0.3514    1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4007   -0.8604   -0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7818   -1.0777   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909   -2.0068   -1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4055   -2.1576    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998   -1.1457    0.7869 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3533    0.1362    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8918    1.3272    0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3994    0.1289    1.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3367   -1.2859   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -0.7376   -1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458    1.0951    1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603    1.1678    2.2122 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -0.6725   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -0.9135   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -0.4723   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -0.7888   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -0.6713    0.0469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -0.9685   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -1.4215   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -1.3783   -2.1649 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -0.8126    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -0.2688   -0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -1.2054    1.7926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -2.4988    2.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0170   -2.9600    1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -4.2549    2.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -4.9597    2.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -4.7432    3.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.5091    1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -3.1700    0.8072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -4.0053    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838   -5.2529    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -6.4400    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -5.1080    2.1218 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9026   -3.5777   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -4.4488   -1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693   -2.2877   -0.9341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1843   -1.5521    0.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6464   -2.4193    1.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3202   -1.5760    2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6551   -3.4494    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2170   -0.5140    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9578   -0.8296   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3831    0.8305   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0691    1.7286   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7608    0.8334   -3.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7434    3.8910   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    1.8825   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4236    2.3448   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1478    2.2357   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4112    2.2892   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    5.6831   -3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    7.9767   -3.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    8.5663   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    6.8112   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    4.5612   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    4.3372    3.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.0122    3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2039    0.7101   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0315   -0.1219   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0369   -1.5764   -2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7704   -1.5796   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7185   -3.0340   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5012   -1.9725    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2611   -3.1902    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3256   -1.5309    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9042    1.5850    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5750    1.9349   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3818   -2.1944   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7185   -1.4314   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    1.5137    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -1.0232   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -1.4536   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5011   -4.3588    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for NP0022368 (GE2270 B1)

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     -13.041  -0.188  -0.409  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.819  -0.121  -1.765  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.817   0.738  -2.077  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.504   0.265  -1.545  0.00  0.00           C+0
HETATM    5  S   UNK     0     -10.048  -1.154  -0.694  0.00  0.00           S+0
HETATM    6  C   UNK     0      -8.377  -0.846  -0.547  0.00  0.00           C+0
HETATM    7  N   UNK     0      -8.250   0.318  -1.150  0.00  0.00           N+0
HETATM    8  C   UNK     0      -9.280   0.903  -1.659  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.043   2.212  -2.326  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.875   2.665  -3.171  0.00  0.00           O+0
HETATM   11  N   UNK     0      -7.899   3.001  -2.057  0.00  0.00           N+0
HETATM   12  C   UNK     0      -6.902   2.695  -1.068  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.144   3.926  -0.666  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.766   4.710   0.127  0.00  0.00           O+0
HETATM   15  N   UNK     0      -4.849   4.245  -1.097  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.749   3.264  -1.114  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.815   3.552  -2.241  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.759   2.655  -2.336  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.317   4.948  -2.203  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.959   5.920  -2.973  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.447   7.197  -2.914  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.360   7.543  -2.147  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.744   6.574  -1.397  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.222   5.282  -1.425  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.027   3.434   0.192  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.067   2.694   0.631  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.495   2.894   1.778  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.978   3.963   2.522  0.00  0.00           C+0
HETATM   29  S   UNK     0      -3.201   4.570   1.498  0.00  0.00           S+0
HETATM   30  C   UNK     0      -0.362   2.019   2.231  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.522   1.502   1.436  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.508   0.757   1.904  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.528   0.570   3.276  0.00  0.00           C+0
HETATM   34  S   UNK     0       0.144   1.473   3.767  0.00  0.00           S+0
HETATM   35  C   UNK     0       2.526   0.202   0.948  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.837   0.429   1.279  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.847   0.010   0.511  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.242   0.275   0.848  0.00  0.00           C+0
HETATM   39  N   UNK     0       7.378  -0.028   0.265  0.00  0.00           N+0
HETATM   40  C   UNK     0       8.501   0.361   0.775  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.822   0.025   0.150  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.953   0.388   0.586  0.00  0.00           N+0
HETATM   43  C   UNK     0      12.011  -0.112  -0.260  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.196  -0.450   0.524  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.099  -0.351   1.801  0.00  0.00           O+0
HETATM   46  N   UNK     0      14.401  -0.860  -0.028  0.00  0.00           N+0
HETATM   47  C   UNK     0      14.782  -1.078  -1.394  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.991  -2.007  -1.382  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.406  -2.158   0.049  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.600  -1.146   0.787  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.353   0.136   0.921  0.00  0.00           C+0
HETATM   52  N   UNK     0      15.892   1.327   0.280  0.00  0.00           N+0
HETATM   53  O   UNK     0      17.399   0.129   1.612  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.337  -1.286  -0.944  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.992  -0.738  -1.001  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.446   1.095   1.940  0.00  0.00           C+0
HETATM   57  S   UNK     0       6.760   1.168   2.212  0.00  0.00           S+0
HETATM   58  C   UNK     0       4.572  -0.673  -0.649  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.256  -0.914  -1.002  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.210  -0.472  -0.197  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.849  -0.789  -0.665  0.00  0.00           C+0
HETATM   62  N   UNK     0      -0.226  -0.671   0.047  0.00  0.00           N+0
HETATM   63  C   UNK     0      -1.405  -0.969  -0.415  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.453  -1.422  -1.721  0.00  0.00           C+0
HETATM   65  S   UNK     0       0.208  -1.378  -2.165  0.00  0.00           S+0
HETATM   66  C   UNK     0      -2.613  -0.813   0.445  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.639  -0.269  -0.116  0.00  0.00           O+0
HETATM   68  N   UNK     0      -2.714  -1.205   1.793  0.00  0.00           N+0
HETATM   69  C   UNK     0      -2.376  -2.499   2.365  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.017  -2.960   1.983  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.711  -4.255   2.631  0.00  0.00           C+0
HETATM   72  N   UNK     0       0.504  -4.960   2.328  0.00  0.00           N+0
HETATM   73  O   UNK     0      -1.506  -4.743   3.447  0.00  0.00           O+0
HETATM   74  C   UNK     0      -3.381  -3.509   1.811  0.00  0.00           C+0
HETATM   75  N   UNK     0      -4.168  -3.170   0.807  0.00  0.00           N+0
HETATM   76  C   UNK     0      -5.035  -4.005   0.325  0.00  0.00           C+0
HETATM   77  C   UNK     0      -5.084  -5.253   0.915  0.00  0.00           C+0
HETATM   78  C   UNK     0      -5.944  -6.440   0.615  0.00  0.00           C+0
HETATM   79  S   UNK     0      -3.867  -5.108   2.122  0.00  0.00           S+0
HETATM   80  C   UNK     0      -5.903  -3.578  -0.804  0.00  0.00           C+0
HETATM   81  O   UNK     0      -6.145  -4.449  -1.713  0.00  0.00           O+0
HETATM   82  N   UNK     0      -6.469  -2.288  -0.934  0.00  0.00           N+0
HETATM   83  C   UNK     0      -7.184  -1.552   0.060  0.00  0.00           C+0
HETATM   84  C   UNK     0      -7.646  -2.419   1.214  0.00  0.00           C+0
HETATM   85  C   UNK     0      -8.320  -1.576   2.285  0.00  0.00           C+0
HETATM   86  C   UNK     0      -8.655  -3.449   0.757  0.00  0.00           C+0
HETATM   87  H   UNK     0     -12.217  -0.514   0.206  0.00  0.00           H+0
HETATM   88  H   UNK     0     -13.958  -0.830  -0.227  0.00  0.00           H+0
HETATM   89  H   UNK     0     -13.383   0.831  -0.049  0.00  0.00           H+0
HETATM   90  H   UNK     0     -12.069   1.729  -1.631  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.761   0.833  -3.202  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.743   3.891  -2.614  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.224   1.883  -1.364  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.424   2.345  -0.153  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.688   5.227  -1.409  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.148   2.236  -1.121  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.347   3.450  -3.239  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.411   2.289  -1.523  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.809   5.683  -3.584  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.910   7.977  -3.492  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.972   8.566  -2.118  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.124   6.811  -0.772  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.693   4.561  -0.822  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.682   4.337   3.500  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.232   0.012   3.882  0.00  0.00           H+0
HETATM  106  H   UNK     0      12.204   0.710  -1.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      15.031  -0.122  -1.911  0.00  0.00           H+0
HETATM  108  H   UNK     0      14.037  -1.576  -2.026  0.00  0.00           H+0
HETATM  109  H   UNK     0      16.770  -1.580  -2.042  0.00  0.00           H+0
HETATM  110  H   UNK     0      15.719  -3.034  -1.764  0.00  0.00           H+0
HETATM  111  H   UNK     0      17.501  -1.972   0.118  0.00  0.00           H+0
HETATM  112  H   UNK     0      16.261  -3.190   0.423  0.00  0.00           H+0
HETATM  113  H   UNK     0      15.326  -1.531   1.769  0.00  0.00           H+0
HETATM  114  H   UNK     0      14.904   1.585   0.318  0.00  0.00           H+0
HETATM  115  H   UNK     0      16.575   1.935  -0.230  0.00  0.00           H+0
HETATM  116  H   UNK     0      11.382  -2.194  -0.343  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.719  -1.431  -1.961  0.00  0.00           H+0
HETATM  118  H   UNK     0       9.285   1.514   2.523  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.378  -1.023  -1.287  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.086  -1.454  -1.921  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.292  -1.731  -2.348  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.086  -0.486   2.481  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.445  -2.451   3.447  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.208  -2.267   2.297  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.000  -3.176   0.883  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.905  -5.566   3.048  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.942  -4.846   1.407  0.00  0.00           H+0
HETATM  128  H   UNK     0      -6.923  -6.333   1.107  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.047  -6.484  -0.492  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.409  -7.363   0.922  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.362  -1.814  -1.884  0.00  0.00           H+0
HETATM  132  H   UNK     0      -6.539  -0.761   0.471  0.00  0.00           H+0
HETATM  133  H   UNK     0      -6.797  -2.937   1.659  0.00  0.00           H+0
HETATM  134  H   UNK     0      -8.853  -2.305   2.966  0.00  0.00           H+0
HETATM  135  H   UNK     0      -9.156  -0.991   1.824  0.00  0.00           H+0
HETATM  136  H   UNK     0      -7.626  -0.948   2.838  0.00  0.00           H+0
HETATM  137  H   UNK     0      -8.494  -3.743  -0.304  0.00  0.00           H+0
HETATM  138  H   UNK     0      -9.698  -3.120   0.946  0.00  0.00           H+0
HETATM  139  H   UNK     0      -8.501  -4.359   1.371  0.00  0.00           H+0
CONECT    1    2   87   88   89                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   90   91                                             
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   83                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9    4                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   92                                                  
CONECT   12   11   13   93   94                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   95                                                  
CONECT   16   15   17   25   96                                             
CONECT   17   16   18   19   97                                             
CONECT   18   17   98                                                       
CONECT   19   17   20   24                                                  
CONECT   20   19   21   99                                                  
CONECT   21   20   22  100                                                  
CONECT   22   21   23  101                                                  
CONECT   23   22   24  102                                                  
CONECT   24   23   19  103                                                  
CONECT   25   16   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29  104                                                  
CONECT   29   28   25                                                       
CONECT   30   27   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34  105                                                  
CONECT   34   33   30                                                       
CONECT   35   32   36   60                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   58                                                  
CONECT   38   37   39   57                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   56                                                  
CONECT   41   40   42   55                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   54  106                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48  107  108                                             
CONECT   48   47   49  109  110                                             
CONECT   49   48   50  111  112                                             
CONECT   50   49   51   46  113                                             
CONECT   51   50   52   53                                                  
CONECT   52   51  114  115                                                  
CONECT   53   51                                                            
CONECT   54   43   55  116  117                                             
CONECT   55   54   41                                                       
CONECT   56   40   57  118                                                  
CONECT   57   56   38                                                       
CONECT   58   37   59  119                                                  
CONECT   59   58   60  120                                                  
CONECT   60   59   61   35                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   66                                                  
CONECT   64   63   65  121                                                  
CONECT   65   64   61                                                       
CONECT   66   63   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69  122                                                  
CONECT   69   68   70   74  123                                             
CONECT   70   69   71  124  125                                             
CONECT   71   70   72   73                                                  
CONECT   72   71  126  127                                                  
CONECT   73   71                                                            
CONECT   74   69   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   80                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77  128  129  130                                             
CONECT   79   77   74                                                       
CONECT   80   76   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83  131                                                  
CONECT   83   82   84    6  132                                             
CONECT   84   83   85   86  133                                             
CONECT   85   84  134  135  136                                             
CONECT   86   84  137  138  139                                             
CONECT   87    1                                                            
CONECT   88    1                                                            
CONECT   89    1                                                            
CONECT   90    3                                                            
CONECT   91    3                                                            
CONECT   92   11                                                            
CONECT   93   12                                                            
CONECT   94   12                                                            
CONECT   95   15                                                            
CONECT   96   16                                                            
CONECT   97   17                                                            
CONECT   98   18                                                            
CONECT   99   20                                                            
CONECT  100   21                                                            
CONECT  101   22                                                            
CONECT  102   23                                                            
CONECT  103   24                                                            
CONECT  104   28                                                            
CONECT  105   33                                                            
CONECT  106   43                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   54                                                            
CONECT  117   54                                                            
CONECT  118   56                                                            
CONECT  119   58                                                            
CONECT  120   59                                                            
CONECT  121   64                                                            
CONECT  122   68                                                            
CONECT  123   69                                                            
CONECT  124   70                                                            
CONECT  125   70                                                            
CONECT  126   72                                                            
CONECT  127   72                                                            
CONECT  128   78                                                            
CONECT  129   78                                                            
CONECT  130   78                                                            
CONECT  131   82                                                            
CONECT  132   83                                                            
CONECT  133   84                                                            
CONECT  134   85                                                            
CONECT  135   85                                                            
CONECT  136   85                                                            
CONECT  137   86                                                            
CONECT  138   86                                                            
CONECT  139   86                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  298    0
END
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3D PDB for NP0022368 (GE2270 B1)

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SMILES for NP0022368 (GE2270 B1)
[H]O[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)C2=C(SC(=N2)[C@]([H])(N([H])C(=O)C2=C(SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])SC(=N2)C2=C([H])SC1=N2)C1=NC(=C([H])S1)C1=N[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[H])C([H])([H])O1)C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]
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INCHI for NP0022368 (GE2270 B1)
InChI=1S/C55H53N15O10S6/c1-23(2)38-54-69-41(35(86-54)18-79-4)46(76)58-16-37(72)66-42(43(73)25-9-6-5-7-10-25)53-65-33(22-84-53)51-62-30(19-82-51)40-26(49-63-31(20-81-49)45(75)60-28(15-36(56)71)52-68-39(24(3)85-52)47(77)67-38)12-13-27(59-40)50-64-32(21-83-50)48-61-29(17-80-48)55(78)70-14-8-11-34(70)44(57)74/h5-7,9-10,12-13,19-23,28-29,34,38,42-43,73H,8,11,14-18H2,1-4H3,(H2,56,71)(H2,57,74)(H,58,76)(H,60,75)(H,66,72)(H,67,77)/t28-,29-,34+,38-,42+,43-/m1/s1
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Synonyms
ValueSource
1-[2-(2-{16,23,30,33-tetrahydroxy-35-[hydroxy(phenyl)methyl]-18-[(C-hydroxycarbonimidoyl)methyl]-28-(methoxymethyl)-21-methyl-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1²,⁵.1¹²,¹⁵.1¹⁹,²².1²⁶,²⁹.0⁶,¹¹]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboximidateGenerator
1-[2-(2-{16,23,30,33-tetrahydroxy-35-[hydroxy(phenyl)methyl]-18-[(C-hydroxycarbonimidoyl)methyl]-28-(methoxymethyl)-21-methyl-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1,.1,.1,.1,.0,]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl}-1,3-thiazol-4-yl)-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboximidateGenerator
Chemical FormulaC55H53N15O10S6
Average Mass1276.4800 Da
Monoisotopic Mass1275.24241 Da
IUPAC Name(2S)-1-[(4R)-2-{2-[(18R,25R,35S)-18-(carbamoylmethyl)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
Traditional Name(2S)-1-[(4R)-2-{2-[(18R,25R,35S)-18-(carbamoylmethyl)-35-[(R)-hydroxy(phenyl)methyl]-25-isopropyl-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
CAS Registry NumberNot Available
SMILES
COCC1=C2N=C(S1)C(NC(=O)C1=C(C)SC(=N1)C(CC(N)=O)NC(=O)C1=CSC(=N1)C1=C(N=C(C=C1)C1=NC(=CS1)C1=NC(CO1)C(=O)N1CCCC1C(N)=O)C1=CSC(=N1)C1=CSC(=N1)C(NC(=O)CNC2=O)C(O)C1=CC=CC=C1)C(C)C
InChI Identifier
InChI=1S/C55H53N15O10S6/c1-23(2)38-54-69-41(35(86-54)18-79-4)46(76)58-16-37(72)66-42(43(73)25-9-6-5-7-10-25)53-65-33(22-84-53)51-62-30(19-82-51)40-26(49-63-31(20-81-49)45(75)60-28(15-36(56)71)52-68-39(24(3)85-52)47(77)67-38)12-13-27(59-40)50-64-32(21-83-50)48-61-29(17-80-48)55(78)70-14-8-11-34(70)44(57)74/h5-7,9-10,12-13,19-23,28-29,34,38,42-43,73H,8,11,14-18H2,1-4H3,(H2,56,71)(H2,57,74)(H,58,76)(H,60,75)(H,66,72)(H,67,77)
InChI KeyJMKLDKKRJNPACS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Planobispora roseaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4ALOGPS
logP4.04ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.45ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area364.17 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity345.59 m³·mol⁻¹ChemAxon
Polarizability132.16 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA013296  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17303513  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16147064  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Colombo L, Stella S, Selva E: Contribution of mass spectrometry to the structural confirmation of components of the antibiotic GE2270 complex. Rapid Commun Mass Spectrom. 1995;9(8):717-22. doi: 10.1002/rcm.1290090817. [PubMed:7647369  ]