PRD_002490
Summary
| Name: | Eptifibatide |
| Formula: | C35 H49 N11 O9 S2 |
| Fomular weight: | 831.962 |
| Component type: | peptide-like |
| Polymer sequences: | MPT, HRG, GLY, ASP, TRP, PRO, CYS, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | {(3R,11S,17R,20R,22S,25aS)-11-(4-carbamimidamidobutyl)-3-carbamoyl-20-[(1H-indol-3-yl)methyl]-1,9,12,15,18,21-hexaoxodocosahydro-7H-pyrrolo[2,1-g][1,2,5,8,11,14,17,20]dithiahexaazacyclotricosin-17-yl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{S},6~{S},12~{S},20~{R},23~{S})-20-aminocarbonyl-12-(4-carbamimidamidobutyl)-3-(1~{H}-indol-3-ylmethyl)-2,5,8,11,14,22-hexakis(oxidanylidene)-17,18-dithia-1,4,7,10,13,21-hexazabicyclo[21.3.0]hexacosan-6-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)C1CSSCCC(=O)NC(CCCCNC(=N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[NH]c3ccccc32)C(=O)N2CCCC2C(=O)N1 |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCCC[C@@H]1NC(=O)CCSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O |
| SMILES | CACTVS | 3.385 | NC(=N)NCCCC[CH]1NC(=O)CCSSC[CH](NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](CC(O)=O)NC(=O)CNC1=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)CC(=O)O)CCCCNC(=N)N)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(c[nH]2)CC3C(=O)N4CCCC4C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N3)CC(=O)O)CCCCNC(=N)N)C(=O)N |
