PRD_001091
Summary
| Name: | monomeric peptide inhibitor |
| Formula: | C72 H103 N19 O16 S2 |
| Fomular weight: | 1554.836 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ARG, PHE, LE1, THR, GLY, HIS, PHE, GLY, SAR, MLE, TYR, PRO, CYS, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000337 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-acetyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(3R,8S,11S,17R,20R,29R,32S,37aR)-20-benzyl-3-carbamoyl-32-(4-hydroxybenzyl)-11-[(1S)-1-hydroxyethyl]-17-(1H-imidazol-3-ium-4-ylmethyl)-7,7,25,28-tetramethyl-29-(2-methylpropyl)-1,9,12,15,18,21,24,27,30,33-decaoxotetratriacontahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20,23,26,29,32]dithiadecaazacyclopentatriacontin-8-yl]-L-phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-acetamido-5-[[(2S)-1-[[(3S,6S,15S,18S,24S,27S,32R,35S)-32-aminocarbonyl-3-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-3-ium-4-ylmethyl)-7,10,28,28-tetramethyl-6-(2-methylpropyl)-24-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26,34-decakis(oxidanylidene)-15-(phenylmethyl)-29,30-dithia-1,4,7,10,13,16,19,22,25,33-decazabicyclo[33.3.0]octatriacontan-27-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC2C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N(C)CC(=O)N(C)C(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)CSSC2(C)C)Cc3ccc(O)cc3)CC(C)C)Cc4ccccc4)Cc5[nH+]cnc5)C(O)C)Cc6ccccc6)C(NC(=O)C)CCCNC(=[NH2+])/N |
| InChI | InChI | 1.03 | InChI=1S/C72H101N19O16S2/c1-40(2)29-55-67(104)85-52(32-45-23-25-47(94)26-24-45)70(107)91-28-16-22-54(91)66(103)86-53(61(73)98)38-108-109-72(5,6)60(88-65(102)50(31-44-19-13-10-14-20-44)84-63(100)48(81-42(4)93)21-15-27-77-71(74)75)69(106)87-59(41(3)92)68(105)78-35-56(95)82-51(33-46-34-76-39-80-46)64(101)83-49(30-43-17-11-9-12-18-43)62(99)79-36-57(96)89(7)37-58(97)90(55)8/h9-14,17-20,23-26,34,39-41,48-55,59-60,92,94H,15-16,21-22,27-33,35-38H2,1-8H3,(H2,73,98)(H,76,80)(H,78,105)(H,79,99)(H,81,93)(H,82,95)(H,83,101)(H,84,100)(H,85,104)(H,86,103)(H,87,106)(H,88,102)(H4,74,75,77)/p+2 |
| InChIKey | InChI | 1.03 | OOEOTYYQESNHNZ-UHFFFAOYSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@@H]1N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O)C(C)(C)SSC[C@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](Cc6ccc(O)cc6)NC1=O)C(N)=O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH]1N(C)C(=O)CN(C)C(=O)CNC(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)CNC(=O)[CH](NC(=O)[CH](NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](CCCNC(N)=[NH2+])NC(C)=O)C(C)(C)SSC[CH](NC(=O)[CH]5CCCN5C(=O)[CH](Cc6ccc(O)cc6)NC1=O)C(N)=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSSC([C@H](C(=O)N1)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)C)(C)C)C(=O)N)Cc4ccc(cc4)O)CC(C)C)C)C)Cc5ccccc5)Cc6c[nH]c[nH+]6)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSSC(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)N(CC(=O)N1C)C)Cc3ccccc3)Cc4c[nH]c[nH+]4)C(C)O)NC(=O)C(Cc5ccccc5)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C)(C)C)C(=O)N)Cc6ccc(cc6)O |
