Showing NP-Card for Heptaibin (NP0003450)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:42:00 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003450 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Heptaibin | ||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | Heptaibin is found in Emericellopsis. It was first documented in 2000 (PMID: 10994817). Based on a literature review very few articles have been published on (2S)-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-2-({hydroxy[(2S,4R)-4-hydroxy-1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]ethylidene}amino)-4-methylpentylidene]amino}-2-methylpropylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003450 (Heptaibin)Mrv1652307012117093D 229232 0 0 0 0 999 V2000 -1.8401 2.4700 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 1.5912 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 1.8295 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 0.5230 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 -0.3383 0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6897 0.0051 -0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9168 1.4711 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 2.4062 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 3.7678 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3398 4.2253 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6773 3.2863 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 1.9409 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 -1.7754 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5466 -1.9694 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -2.8240 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -4.1978 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8935 -4.6208 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -4.3969 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 -5.0950 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 -4.8031 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -6.1623 1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 -7.1227 2.9608 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8650 -7.9422 2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -8.0188 2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -6.3810 4.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -5.4102 4.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -6.7329 5.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -5.9301 6.5105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3989 -6.5095 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -6.0679 7.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -4.5357 6.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -4.2520 4.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -3.4166 7.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 -2.0925 6.3784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7488 -1.5272 6.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -1.4668 7.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 -1.0473 5.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -0.4213 4.7221 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0557 0.9269 5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 1.4015 5.9743 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 1.7032 5.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 3.0649 5.6178 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9530 3.1764 6.9529 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3462 2.7416 7.0874 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7812 2.9741 8.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 1.3471 6.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 3.9735 4.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 3.5955 4.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 5.1964 4.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 6.1712 3.3626 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1589 6.7363 3.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 7.3970 3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 5.6542 1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 4.4797 1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 6.3996 0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 5.8206 -0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6425 5.6048 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 4.4221 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 6.5547 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 6.9689 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 6.9143 -2.8474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 6.7014 -3.4066 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5628 7.6469 -4.5991 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7628 8.3441 -4.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 8.6525 -4.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3595 7.6520 -3.8658 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9757 6.9068 -5.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 7.5871 -5.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 5.6006 -5.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 5.0671 -6.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8989 5.1497 -7.7527 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0780 4.3415 -7.3049 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1508 4.4370 -8.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 3.7618 -8.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 5.1310 -9.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 3.7087 -6.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 2.8827 -5.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 3.2741 -7.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.9497 -7.3736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5391 1.0025 -7.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 1.9736 -8.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 1.5227 -5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 2.3213 -5.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 0.2882 -5.6127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -0.6958 -6.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6546 -1.7025 -5.7292 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0147 -1.7359 -6.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -1.1971 -4.3114 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5258 -0.1544 -4.2333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3232 -0.8809 -3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -0.5640 -2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -1.8625 -4.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -2.5624 -3.9642 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6630 -1.5855 -3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -3.5173 -5.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -3.3867 -2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 -2.9567 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -4.6512 -2.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -5.4731 -1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2260 -5.9335 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0518 -6.7149 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -6.5806 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34146 1 6 0 0 0 37147 1 0 0 0 0 38148 1 0 0 0 0 38149 1 0 0 0 0 41150 1 0 0 0 0 42151 1 1 0 0 0 43152 1 0 0 0 0 43153 1 0 0 0 0 44154 1 6 0 0 0 45155 1 0 0 0 0 45156 1 0 0 0 0 45157 1 0 0 0 0 46158 1 0 0 0 0 46159 1 0 0 0 0 46160 1 0 0 0 0 49161 1 0 0 0 0 51162 1 0 0 0 0 51163 1 0 0 0 0 51164 1 0 0 0 0 52165 1 0 0 0 0 52166 1 0 0 0 0 52167 1 0 0 0 0 55168 1 0 0 0 0 57169 1 0 0 0 0 57170 1 0 0 0 0 57171 1 0 0 0 0 58172 1 0 0 0 0 58173 1 0 0 0 0 58174 1 0 0 0 0 62175 1 0 0 0 0 62176 1 0 0 0 0 63177 1 6 0 0 0 64178 1 0 0 0 0 65179 1 0 0 0 0 65180 1 0 0 0 0 66181 1 1 0 0 0 69182 1 0 0 0 0 70183 1 6 0 0 0 71184 1 0 0 0 0 71185 1 0 0 0 0 72186 1 0 0 0 0 72187 1 0 0 0 0 74188 1 0 0 0 0 74189 1 0 0 0 0 78190 1 0 0 0 0 80191 1 0 0 0 0 80192 1 0 0 0 0 80193 1 0 0 0 0 81194 1 0 0 0 0 81195 1 0 0 0 0 81196 1 0 0 0 0 85197 1 0 0 0 0 85198 1 0 0 0 0 86199 1 1 0 0 0 87200 1 0 0 0 0 88201 1 0 0 0 0 88202 1 0 0 0 0 89203 1 1 0 0 0 92204 1 0 0 0 0 94205 1 0 0 0 0 94206 1 0 0 0 0 94207 1 0 0 0 0 95208 1 0 0 0 0 95209 1 0 0 0 0 95210 1 0 0 0 0 98211 1 0 0 0 0 99212 1 1 0 0 0 100213 1 0 0 0 0 100214 1 0 0 0 0 101215 1 0 0 0 0 102216 1 0 0 0 0 102217 1 0 0 0 0 104218 1 0 0 0 0 105219 1 0 0 0 0 106220 1 0 0 0 0 107221 1 0 0 0 0 108222 1 0 0 0 0 109223 1 6 0 0 0 110224 1 0 0 0 0 110225 1 0 0 0 0 110226 1 0 0 0 0 111227 1 0 0 0 0 111228 1 0 0 0 0 111229 1 0 0 0 0 M END > <DATABASE_ID> NP0003450 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50-,51-,52-,53-,56-/m0/s1 > <INCHI_KEY> OESVNVWXOTVKHT-ILZKSTJLSA-N > <FORMULA> C76H118N16O19 > <MOLECULAR_WEIGHT> 1559.873 > <EXACT_MASS> 1558.875915644 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 229 > <JCHEM_AVERAGE_POLARIZABILITY> 165.39661741350082 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2S)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide > <JCHEM_LOGP> -3.586707528999998 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.746459463659429 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.380905864936643 > <JCHEM_POLAR_SURFACE_AREA> 522.6999999999998 > <JCHEM_REFRACTIVITY> 403.2703000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2S)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003450 (Heptaibin)RDKit 3D 229232 0 0 0 0 0 0 0 0999 V2000 -1.8401 2.4700 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 1.5912 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 1.8295 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 0.5230 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 -0.3383 0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6897 0.0051 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 1.4711 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 2.4062 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 3.7678 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3398 4.2253 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6773 3.2863 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 1.9409 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 -1.7754 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5466 -1.9694 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -2.8240 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -4.1978 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8935 -4.6208 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -4.3969 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 -5.0950 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 -4.8031 2.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -6.1623 1.8785 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 -7.1227 2.9608 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8650 -7.9422 2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3821 -8.0188 2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -6.3810 4.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -5.4102 4.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -6.7329 5.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -5.9301 6.5105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3989 -6.5095 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -6.0679 7.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -4.5357 6.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -4.2520 4.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -3.4166 7.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 -2.0925 6.3784 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7488 -1.5272 6.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -1.4668 7.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 -1.0473 5.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -0.4213 4.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 0.9269 5.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 1.4015 5.9743 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 1.7032 5.0961 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 3.0649 5.6178 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9530 3.1764 6.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 2.7416 7.0874 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7812 2.9741 8.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 1.3471 6.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 3.9735 4.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 3.5955 4.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 5.1964 4.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 6.1712 3.3626 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1589 6.7363 3.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 7.3970 3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 5.6542 1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 4.4797 1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 6.3996 0.8171 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 5.8206 -0.4828 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6425 5.6048 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 4.4221 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 6.5547 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 6.9689 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 6.9143 -2.8474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 6.7014 -3.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 7.6469 -4.5991 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7628 8.3441 -4.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 8.6525 -4.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 7.6520 -3.8658 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9757 6.9068 -5.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 7.5871 -5.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 5.6006 -5.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 5.0671 -6.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8989 5.1497 -7.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 4.3415 -7.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 4.4370 -8.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 3.7618 -8.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 5.1310 -9.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 3.7087 -6.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 2.8827 -5.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 3.2741 -7.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.9497 -7.3736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5391 1.0025 -7.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 1.9736 -8.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 1.5227 -5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 2.3213 -5.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 0.2882 -5.6127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -0.6958 -6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -1.7025 -5.7292 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0147 -1.7359 -6.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -1.1971 -4.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 -0.1544 -4.2333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3232 -0.8809 -3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -0.5640 -2.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -1.8625 -4.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -2.5624 -3.9642 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6630 -1.5855 -3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -3.5173 -5.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -3.3867 -2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 -2.9567 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -4.6512 -2.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -5.4731 -1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2260 -5.9335 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 -6.7149 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -6.5806 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -7.6076 -2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -7.4522 -3.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -8.4054 -4.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -9.5438 -4.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8318 -9.7009 -3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -8.7538 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -1.0948 7.1351 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5072 -0.9439 8.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4074 -1.5196 7.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 2.0867 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 2.4519 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 3.4927 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 0.3269 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 -0.0878 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 -0.1352 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4205 -0.6347 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 2.1027 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5074 4.5188 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4954 5.2788 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1266 3.6330 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7567 1.2297 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -2.5783 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 -4.3086 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8679 -4.0754 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 -5.7006 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -4.4555 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -3.6034 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -5.3456 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 -6.3299 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -8.8632 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 -8.3298 4.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -7.4008 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 -7.4423 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 -8.4588 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 -8.8236 3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 -7.5449 5.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 -5.7965 8.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -7.4563 7.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -6.8304 6.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 -5.7366 6.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 -7.1009 7.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 -5.4004 8.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -3.5177 8.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 -2.2055 5.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -1.1751 4.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 -1.0200 5.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -0.2911 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 1.3363 4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 3.3914 5.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 2.5910 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 4.2313 7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0078 3.4250 6.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 3.9797 8.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 2.8587 8.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 2.1787 9.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 1.2077 5.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 0.7313 6.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 0.8601 7.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 5.4560 4.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 7.3389 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 7.4165 4.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 5.9334 4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 7.2270 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 7.8207 4.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 8.1720 2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 7.3525 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 6.5671 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 5.0557 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 4.9184 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 3.6469 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 4.4277 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 4.2322 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 5.6826 -3.6705 H 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H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -6.1771 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -6.5804 -3.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -8.2421 -5.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -10.2753 -5.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -10.6175 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -8.9418 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -0.0808 6.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 -0.2473 9.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 -1.8996 9.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 -0.4496 8.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -2.5856 7.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8604 -0.9437 8.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9731 -1.3648 6.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 1 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 6 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 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NP0003450 (Heptaibin)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -1.840 2.470 -1.028 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.668 1.591 -0.179 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.675 1.829 1.068 0.00 0.00 O+0 HETATM 4 N UNK 0 -3.434 0.523 -0.667 0.00 0.00 N+0 HETATM 5 C UNK 0 -4.252 -0.338 0.219 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.690 0.005 -0.235 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.917 1.471 -0.017 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.561 2.406 -0.984 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.765 3.768 -0.783 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.340 4.225 0.409 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.677 3.286 1.338 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.475 1.941 1.140 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.042 -1.775 -0.117 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.547 -1.969 -1.273 0.00 0.00 O+0 HETATM 15 N UNK 0 -4.359 -2.824 0.773 0.00 0.00 N+0 HETATM 16 C UNK 0 -4.112 -4.198 0.418 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.894 -4.621 -0.773 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.614 -4.397 0.135 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.397 -5.095 1.602 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.387 -4.803 2.277 0.00 0.00 O+0 HETATM 21 N UNK 0 -3.561 -6.162 1.879 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.598 -7.123 2.961 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.865 -7.942 2.963 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.382 -8.019 2.901 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.496 -6.381 4.272 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.271 -5.410 4.420 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.577 -6.733 5.270 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.474 -5.930 6.511 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.399 -6.510 7.366 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.800 -6.068 7.277 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.302 -4.536 6.144 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.248 -4.252 4.897 0.00 0.00 O+0 HETATM 33 N UNK 0 -2.196 -3.417 7.008 0.00 0.00 N+0 HETATM 34 C UNK 0 -2.106 -2.092 6.378 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.749 -1.527 6.320 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.015 -1.467 7.290 0.00 0.00 O+0 HETATM 37 N UNK 0 -0.326 -1.047 5.041 0.00 0.00 N+0 HETATM 38 C UNK 0 0.915 -0.421 4.722 0.00 0.00 C+0 HETATM 39 C UNK 0 1.056 0.927 5.298 0.00 0.00 C+0 HETATM 40 O UNK 0 0.113 1.401 5.974 0.00 0.00 O+0 HETATM 41 N UNK 0 2.219 1.703 5.096 0.00 0.00 N+0 HETATM 42 C UNK 0 2.294 3.065 5.618 0.00 0.00 C+0 HETATM 43 C UNK 0 2.953 3.176 6.953 0.00 0.00 C+0 HETATM 44 C UNK 0 4.346 2.742 7.087 0.00 0.00 C+0 HETATM 45 C UNK 0 4.781 2.974 8.547 0.00 0.00 C+0 HETATM 46 C UNK 0 4.698 1.347 6.720 0.00 0.00 C+0 HETATM 47 C UNK 0 2.918 3.974 4.622 0.00 0.00 C+0 HETATM 48 O UNK 0 3.979 3.595 4.104 0.00 0.00 O+0 HETATM 49 N UNK 0 2.323 5.196 4.282 0.00 0.00 N+0 HETATM 50 C UNK 0 2.786 6.171 3.363 0.00 0.00 C+0 HETATM 51 C UNK 0 4.159 6.736 3.854 0.00 0.00 C+0 HETATM 52 C UNK 0 1.912 7.397 3.255 0.00 0.00 C+0 HETATM 53 C UNK 0 3.035 5.654 1.994 0.00 0.00 C+0 HETATM 54 O UNK 0 3.455 4.480 1.859 0.00 0.00 O+0 HETATM 55 N UNK 0 2.839 6.400 0.817 0.00 0.00 N+0 HETATM 56 C UNK 0 3.176 5.821 -0.483 0.00 0.00 C+0 HETATM 57 C UNK 0 4.643 5.605 -0.599 0.00 0.00 C+0 HETATM 58 C UNK 0 2.523 4.422 -0.506 0.00 0.00 C+0 HETATM 59 C UNK 0 2.604 6.555 -1.599 0.00 0.00 C+0 HETATM 60 O UNK 0 1.361 6.969 -1.397 0.00 0.00 O+0 HETATM 61 N UNK 0 3.111 6.914 -2.847 0.00 0.00 N+0 HETATM 62 C UNK 0 4.415 6.701 -3.407 0.00 0.00 C+0 HETATM 63 C UNK 0 4.563 7.647 -4.599 0.00 0.00 C+0 HETATM 64 O UNK 0 5.763 8.344 -4.572 0.00 0.00 O+0 HETATM 65 C UNK 0 3.446 8.652 -4.357 0.00 0.00 C+0 HETATM 66 C UNK 0 2.360 7.652 -3.866 0.00 0.00 C+0 HETATM 67 C UNK 0 1.976 6.907 -5.054 0.00 0.00 C+0 HETATM 68 O UNK 0 1.250 7.587 -5.890 0.00 0.00 O+0 HETATM 69 N UNK 0 2.256 5.601 -5.453 0.00 0.00 N+0 HETATM 70 C UNK 0 1.758 5.067 -6.726 0.00 0.00 C+0 HETATM 71 C UNK 0 2.899 5.150 -7.753 0.00 0.00 C+0 HETATM 72 C UNK 0 4.078 4.341 -7.305 0.00 0.00 C+0 HETATM 73 C UNK 0 5.151 4.437 -8.309 0.00 0.00 C+0 HETATM 74 N UNK 0 6.369 3.762 -8.128 0.00 0.00 N+0 HETATM 75 O UNK 0 4.970 5.131 -9.337 0.00 0.00 O+0 HETATM 76 C UNK 0 1.227 3.709 -6.663 0.00 0.00 C+0 HETATM 77 O UNK 0 1.836 2.883 -5.936 0.00 0.00 O+0 HETATM 78 N UNK 0 0.080 3.274 -7.369 0.00 0.00 N+0 HETATM 79 C UNK 0 -0.489 1.950 -7.374 0.00 0.00 C+0 HETATM 80 C UNK 0 0.539 1.002 -7.986 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.714 1.974 -8.244 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.779 1.523 -5.975 0.00 0.00 C+0 HETATM 83 O UNK 0 -0.469 2.321 -5.048 0.00 0.00 O+0 HETATM 84 N UNK 0 -1.370 0.288 -5.613 0.00 0.00 N+0 HETATM 85 C UNK 0 -1.871 -0.696 -6.539 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.655 -1.702 -5.729 0.00 0.00 C+0 HETATM 87 O UNK 0 -4.015 -1.736 -6.114 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.638 -1.197 -4.311 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.526 -0.154 -4.233 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.323 -0.881 -3.712 0.00 0.00 C+0 HETATM 91 O UNK 0 0.066 -0.564 -2.563 0.00 0.00 O+0 HETATM 92 N UNK 0 0.357 -1.863 -4.428 0.00 0.00 N+0 HETATM 93 C UNK 0 1.504 -2.562 -3.964 0.00 0.00 C+0 HETATM 94 C UNK 0 2.663 -1.585 -3.744 0.00 0.00 C+0 HETATM 95 C UNK 0 1.972 -3.517 -5.043 0.00 0.00 C+0 HETATM 96 C UNK 0 1.321 -3.387 -2.740 0.00 0.00 C+0 HETATM 97 O UNK 0 0.595 -2.957 -1.825 0.00 0.00 O+0 HETATM 98 N UNK 0 1.953 -4.651 -2.579 0.00 0.00 N+0 HETATM 99 C UNK 0 1.845 -5.473 -1.424 0.00 0.00 C+0 HETATM 100 C UNK 0 3.226 -5.934 -0.949 0.00 0.00 C+0 HETATM 101 O UNK 0 3.052 -6.715 0.165 0.00 0.00 O+0 HETATM 102 C UNK 0 0.859 -6.581 -1.443 0.00 0.00 C+0 HETATM 103 C UNK 0 1.006 -7.608 -2.460 0.00 0.00 C+0 HETATM 104 C UNK 0 0.385 -7.452 -3.677 0.00 0.00 C+0 HETATM 105 C UNK 0 0.478 -8.405 -4.679 0.00 0.00 C+0 HETATM 106 C UNK 0 1.208 -9.544 -4.460 0.00 0.00 C+0 HETATM 107 C UNK 0 1.832 -9.701 -3.241 0.00 0.00 C+0 HETATM 108 C UNK 0 1.741 -8.754 -2.246 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.959 -1.095 7.135 0.00 0.00 C+0 HETATM 110 C UNK 0 -2.507 -0.944 8.586 0.00 0.00 C+0 HETATM 111 C UNK 0 -4.407 -1.520 7.210 0.00 0.00 C+0 HETATM 112 H UNK 0 -0.782 2.087 -0.902 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.066 2.452 -2.088 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.859 3.493 -0.578 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.430 0.327 -1.694 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.159 -0.088 1.265 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.692 -0.135 -1.327 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.420 -0.635 0.241 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.117 2.103 -1.904 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.507 4.519 -1.507 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.495 5.279 0.573 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.127 3.633 2.275 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.757 1.230 1.891 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.787 -2.578 1.713 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.317 -4.309 -1.686 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.868 -4.075 -0.794 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.070 -5.701 -0.819 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.041 -4.455 1.059 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.260 -3.603 -0.518 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.477 -5.346 -0.467 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.754 -6.330 1.202 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.700 -8.863 2.331 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.037 -8.330 4.006 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.760 -7.401 2.664 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.466 -7.442 3.217 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.253 -8.459 1.900 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.487 -8.824 3.655 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.964 -7.545 5.170 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.023 -5.797 8.134 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.736 -7.456 7.875 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.531 -6.830 6.716 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.657 -5.737 6.693 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.910 -7.101 7.685 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.682 -5.400 8.155 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.177 -3.518 8.017 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.538 -2.205 5.349 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.023 -1.175 4.240 0.00 0.00 H+0 HETATM 148 H UNK 0 1.801 -1.020 5.025 0.00 0.00 H+0 HETATM 149 H UNK 0 0.972 -0.291 3.604 0.00 0.00 H+0 HETATM 150 H UNK 0 3.010 1.336 4.578 0.00 0.00 H+0 HETATM 151 H UNK 0 1.253 3.391 5.774 0.00 0.00 H+0 HETATM 152 H UNK 0 2.284 2.591 7.655 0.00 0.00 H+0 HETATM 153 H UNK 0 2.810 4.231 7.279 0.00 0.00 H+0 HETATM 154 H UNK 0 5.008 3.425 6.498 0.00 0.00 H+0 HETATM 155 H UNK 0 4.481 3.980 8.895 0.00 0.00 H+0 HETATM 156 H UNK 0 5.873 2.859 8.646 0.00 0.00 H+0 HETATM 157 H UNK 0 4.328 2.179 9.171 0.00 0.00 H+0 HETATM 158 H UNK 0 5.170 1.208 5.752 0.00 0.00 H+0 HETATM 159 H UNK 0 3.777 0.731 6.747 0.00 0.00 H+0 HETATM 160 H UNK 0 5.364 0.860 7.498 0.00 0.00 H+0 HETATM 161 H UNK 0 1.384 5.456 4.763 0.00 0.00 H+0 HETATM 162 H UNK 0 4.520 7.339 2.989 0.00 0.00 H+0 HETATM 163 H UNK 0 3.961 7.417 4.678 0.00 0.00 H+0 HETATM 164 H UNK 0 4.872 5.933 4.026 0.00 0.00 H+0 HETATM 165 H UNK 0 0.960 7.227 2.755 0.00 0.00 H+0 HETATM 166 H UNK 0 1.815 7.821 4.288 0.00 0.00 H+0 HETATM 167 H UNK 0 2.523 8.172 2.709 0.00 0.00 H+0 HETATM 168 H UNK 0 2.460 7.353 0.850 0.00 0.00 H+0 HETATM 169 H UNK 0 5.219 6.567 -0.463 0.00 0.00 H+0 HETATM 170 H UNK 0 4.956 5.056 -1.483 0.00 0.00 H+0 HETATM 171 H UNK 0 4.979 4.918 0.255 0.00 0.00 H+0 HETATM 172 H UNK 0 3.270 3.647 -0.306 0.00 0.00 H+0 HETATM 173 H UNK 0 1.675 4.428 0.219 0.00 0.00 H+0 HETATM 174 H UNK 0 2.099 4.232 -1.503 0.00 0.00 H+0 HETATM 175 H UNK 0 4.681 5.683 -3.671 0.00 0.00 H+0 HETATM 176 H UNK 0 5.175 7.105 -2.673 0.00 0.00 H+0 HETATM 177 H UNK 0 4.462 7.133 -5.554 0.00 0.00 H+0 HETATM 178 H UNK 0 5.732 9.155 -3.999 0.00 0.00 H+0 HETATM 179 H UNK 0 3.677 9.402 -3.613 0.00 0.00 H+0 HETATM 180 H UNK 0 3.142 9.058 -5.330 0.00 0.00 H+0 HETATM 181 H UNK 0 1.546 8.246 -3.474 0.00 0.00 H+0 HETATM 182 H UNK 0 2.819 4.972 -4.859 0.00 0.00 H+0 HETATM 183 H UNK 0 1.002 5.772 -7.099 0.00 0.00 H+0 HETATM 184 H UNK 0 2.508 4.711 -8.675 0.00 0.00 H+0 HETATM 185 H UNK 0 3.194 6.184 -7.911 0.00 0.00 H+0 HETATM 186 H UNK 0 3.832 3.267 -7.167 0.00 0.00 H+0 HETATM 187 H UNK 0 4.505 4.689 -6.342 0.00 0.00 H+0 HETATM 188 H UNK 0 6.807 3.730 -7.176 0.00 0.00 H+0 HETATM 189 H UNK 0 6.893 3.271 -8.893 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.378 4.057 -7.949 0.00 0.00 H+0 HETATM 191 H UNK 0 1.356 1.595 -8.425 0.00 0.00 H+0 HETATM 192 H UNK 0 0.065 0.429 -8.833 0.00 0.00 H+0 HETATM 193 H UNK 0 0.915 0.277 -7.252 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.634 2.107 -7.653 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.643 2.895 -8.899 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.789 1.124 -8.946 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.138 -1.151 -7.201 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.652 -0.210 -7.202 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.271 -2.726 -5.839 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.466 -0.885 -5.881 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.582 -0.767 -3.974 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.386 -2.076 -3.680 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.819 0.639 -3.561 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.027 -2.087 -5.391 0.00 0.00 H+0 HETATM 205 H UNK 0 2.970 -1.274 -4.761 0.00 0.00 H+0 HETATM 206 H UNK 0 3.543 -2.150 -3.319 0.00 0.00 H+0 HETATM 207 H UNK 0 2.386 -0.700 -3.179 0.00 0.00 H+0 HETATM 208 H UNK 0 1.360 -4.430 -4.987 0.00 0.00 H+0 HETATM 209 H UNK 0 1.796 -3.039 -6.037 0.00 0.00 H+0 HETATM 210 H UNK 0 3.048 -3.780 -4.909 0.00 0.00 H+0 HETATM 211 H UNK 0 2.535 -5.000 -3.371 0.00 0.00 H+0 HETATM 212 H UNK 0 1.471 -4.775 -0.599 0.00 0.00 H+0 HETATM 213 H UNK 0 3.853 -5.066 -0.677 0.00 0.00 H+0 HETATM 214 H UNK 0 3.767 -6.441 -1.778 0.00 0.00 H+0 HETATM 215 H UNK 0 3.854 -6.803 0.737 0.00 0.00 H+0 HETATM 216 H UNK 0 0.900 -7.117 -0.444 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.197 -6.177 -1.467 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.217 -6.580 -3.927 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.032 -8.242 -5.639 0.00 0.00 H+0 HETATM 220 H UNK 0 1.264 -10.275 -5.255 0.00 0.00 H+0 HETATM 221 H UNK 0 2.399 -10.617 -3.101 0.00 0.00 H+0 HETATM 222 H UNK 0 2.258 -8.942 -1.296 0.00 0.00 H+0 HETATM 223 H UNK 0 -2.888 -0.081 6.703 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.272 -0.247 9.044 0.00 0.00 H+0 HETATM 225 H UNK 0 -2.632 -1.900 9.087 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.535 -0.450 8.693 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.463 -2.586 7.564 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.860 -0.944 8.067 0.00 0.00 H+0 HETATM 229 H UNK 0 -4.973 -1.365 6.287 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 115 CONECT 5 4 6 13 116 CONECT 6 5 7 117 118 CONECT 7 6 8 12 CONECT 8 7 9 119 CONECT 9 8 10 120 CONECT 10 9 11 121 CONECT 11 10 12 122 CONECT 12 11 7 123 CONECT 13 5 14 15 CONECT 14 13 CONECT 15 13 16 124 CONECT 16 15 17 18 19 CONECT 17 16 125 126 127 CONECT 18 16 128 129 130 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 131 CONECT 22 21 23 24 25 CONECT 23 22 132 133 134 CONECT 24 22 135 136 137 CONECT 25 22 26 27 CONECT 26 25 CONECT 27 25 28 138 CONECT 28 27 29 30 31 CONECT 29 28 139 140 141 CONECT 30 28 142 143 144 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 145 CONECT 34 33 35 109 146 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 147 CONECT 38 37 39 148 149 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 150 CONECT 42 41 43 47 151 CONECT 43 42 44 152 153 CONECT 44 43 45 46 154 CONECT 45 44 155 156 157 CONECT 46 44 158 159 160 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 161 CONECT 50 49 51 52 53 CONECT 51 50 162 163 164 CONECT 52 50 165 166 167 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 168 CONECT 56 55 57 58 59 CONECT 57 56 169 170 171 CONECT 58 56 172 173 174 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 62 66 CONECT 62 61 63 175 176 CONECT 63 62 64 65 177 CONECT 64 63 178 CONECT 65 63 66 179 180 CONECT 66 65 67 61 181 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 182 CONECT 70 69 71 76 183 CONECT 71 70 72 184 185 CONECT 72 71 73 186 187 CONECT 73 72 74 75 CONECT 74 73 188 189 CONECT 75 73 CONECT 76 70 77 78 CONECT 77 76 CONECT 78 76 79 190 CONECT 79 78 80 81 82 CONECT 80 79 191 192 193 CONECT 81 79 194 195 196 CONECT 82 79 83 84 CONECT 83 82 CONECT 84 82 85 89 CONECT 85 84 86 197 198 CONECT 86 85 87 88 199 CONECT 87 86 200 CONECT 88 86 89 201 202 CONECT 89 88 90 84 203 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 204 CONECT 93 92 94 95 96 CONECT 94 93 205 206 207 CONECT 95 93 208 209 210 CONECT 96 93 97 98 CONECT 97 96 CONECT 98 96 99 211 CONECT 99 98 100 102 212 CONECT 100 99 101 213 214 CONECT 101 100 215 CONECT 102 99 103 216 217 CONECT 103 102 104 108 CONECT 104 103 105 218 CONECT 105 104 106 219 CONECT 106 105 107 220 CONECT 107 106 108 221 CONECT 108 107 103 222 CONECT 109 34 110 111 223 CONECT 110 109 224 225 226 CONECT 111 109 227 228 229 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 4 CONECT 116 5 CONECT 117 6 CONECT 118 6 CONECT 119 8 CONECT 120 9 CONECT 121 10 CONECT 122 11 CONECT 123 12 CONECT 124 15 CONECT 125 17 CONECT 126 17 CONECT 127 17 CONECT 128 18 CONECT 129 18 CONECT 130 18 CONECT 131 21 CONECT 132 23 CONECT 133 23 CONECT 134 23 CONECT 135 24 CONECT 136 24 CONECT 137 24 CONECT 138 27 CONECT 139 29 CONECT 140 29 CONECT 141 29 CONECT 142 30 CONECT 143 30 CONECT 144 30 CONECT 145 33 CONECT 146 34 CONECT 147 37 CONECT 148 38 CONECT 149 38 CONECT 150 41 CONECT 151 42 CONECT 152 43 CONECT 153 43 CONECT 154 44 CONECT 155 45 CONECT 156 45 CONECT 157 45 CONECT 158 46 CONECT 159 46 CONECT 160 46 CONECT 161 49 CONECT 162 51 CONECT 163 51 CONECT 164 51 CONECT 165 52 CONECT 166 52 CONECT 167 52 CONECT 168 55 CONECT 169 57 CONECT 170 57 CONECT 171 57 CONECT 172 58 CONECT 173 58 CONECT 174 58 CONECT 175 62 CONECT 176 62 CONECT 177 63 CONECT 178 64 CONECT 179 65 CONECT 180 65 CONECT 181 66 CONECT 182 69 CONECT 183 70 CONECT 184 71 CONECT 185 71 CONECT 186 72 CONECT 187 72 CONECT 188 74 CONECT 189 74 CONECT 190 78 CONECT 191 80 CONECT 192 80 CONECT 193 80 CONECT 194 81 CONECT 195 81 CONECT 196 81 CONECT 197 85 CONECT 198 85 CONECT 199 86 CONECT 200 87 CONECT 201 88 CONECT 202 88 CONECT 203 89 CONECT 204 92 CONECT 205 94 CONECT 206 94 CONECT 207 94 CONECT 208 95 CONECT 209 95 CONECT 210 95 CONECT 211 98 CONECT 212 99 CONECT 213 100 CONECT 214 100 CONECT 215 101 CONECT 216 102 CONECT 217 102 CONECT 218 104 CONECT 219 105 CONECT 220 106 CONECT 221 107 CONECT 222 108 CONECT 223 109 CONECT 224 110 CONECT 225 110 CONECT 226 110 CONECT 227 111 CONECT 228 111 CONECT 229 111 MASTER 0 0 0 0 0 0 0 0 229 0 464 0 END SMILES for NP0003450 (Heptaibin)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C3=C([H])C([H])=C([H])C([H])=C3[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0003450 (Heptaibin)InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50-,51-,52-,53-,56-/m0/s1 3D Structure for NP0003450 (Heptaibin) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C76H118N16O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1559.8730 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1558.87592 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2S)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-{[(2S,4R)-1-(2-{2-[(2S)-2-{2-[(2S)-2-[2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]acetamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanoyl)-4-hydroxypyrrolidin-2-yl]formamido}-N-{1-[(2S,4R)-4-hydroxy-2-[(1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC(NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(C)(C)C(=O)N[C@H](CO)CC1=CC=CC=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50?,51-,52-,53-,56?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OESVNVWXOTVKHT-ILZKSTJLSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA002174 | ||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78436502 | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 134754818 | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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