PRD_000816
Summary
| Name: | DIMERIC PEPTIDE INHIBITOR |
| Formula: | C78 H116 N21 O17 S2 |
| Fomular weight: | 1684.016 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, ARG, PHE, LE1, THR, GLY, HIS, PHE, GLY, SAR, MLE, TYR, PRO, CYS, LYS, 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]ornithyl-N-[(3R,8R,11S,17R,20S,29R,32S,37aR)-3-[(1-amino-6-ammonio-1-oxohexan-2-yl)carbamoyl]-20-benzyl-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]phenylalaninamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-acetamido-5-[[(2S)-1-[[(3S,6S,15S,18S,24S,27R,32R,35S)-32-[[(2S)-6-azaniumyl-1-azanyl-1-oxidanylidene-hexan-2-yl]carbamoyl]-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(N)C(NC(=O)C2NC(=O)C6N(C(=O)C(NC(=O)C(N(C(=O)CN(C(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCCNC(=[NH2+])/N)Cc1ccccc1)C(SSC2)(C)C)C(O)C)Cc3[nH+]cnc3)Cc4ccccc4)C)C)CC(C)C)Cc5ccc(O)cc5)CCC6)CCCC[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C78H113N21O17S2/c1-44(2)33-60-73(113)93-57(36-49-26-28-51(102)29-27-49)76(116)99-32-18-25-59(99)72(112)94-58(71(111)90-52(66(80)106)23-15-16-30-79)42-117-118-78(5,6)65(96-70(110)55(35-48-21-13-10-14-22-48)92-68(108)53(88-46(4)101)24-17-31-84-77(81)82)75(115)95-64(45(3)100)74(114)85-39-61(103)89-56(37-50-38-83-43-87-50)69(109)91-54(34-47-19-11-9-12-20-47)67(107)86-40-62(104)97(7)41-63(105)98(60)8/h9-14,19-22,26-29,38,43-45,52-60,64-65,100,102H,15-18,23-25,30-37,39-42,79H2,1-8H3,(H2,80,106)(H,83,87)(H,85,114)(H,86,107)(H,88,101)(H,89,103)(H,90,111)(H,91,109)(H,92,108)(H,93,113)(H,94,112)(H,95,115)(H,96,110)(H4,81,82,84)/p+3 |
| InChIKey | InChI | 1.03 | JPIZSTIBGGPXCF-UHFFFAOYSA-Q |
| 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(Cc4ccccc4)NC(=O)C(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(=O)NC(CCCC[NH3+])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)C(Cc4ccccc4)NC(=O)C(CCCNC(N)=[NH2+])NC(C)=O)C(C)(C)SSC[CH](NC(=O)[CH]5CCCN5C(=O)[CH](Cc6ccc(O)cc6)NC1=O)C(=O)NC(CCCC[NH3+])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[C@@H](CCCC[NH3+])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)NC(CCCC[NH3+])C(=O)N)Cc6ccc(cc6)O |
