PRD_001133
Summary
| Name: | (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate |
| Formula: | C37 H51 N5 O9 S |
| Formal charge: | 0 |
| Fomular weight: | 741.894 |
| Component type: | NON-POLYMER |
| Polymer sequences: | 12W, 1X0, 0Y9, 0YA, HYP, 1X1 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NC(=O)C23NC(=O)C6N(C(=O)C(NC(=O)OC1CCCC1)CCCCCCCC3C2)CC(OC(=O)N5Cc4c(cccc4)CC5)C6)C7CC7 |
| InChI | InChI | 1.03 | InChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1 |
| InChIKey | InChI | 1.03 | VQZYSHWAKCNHJX-IVYVMHIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(N[C@H]1CCCCCCC[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CCc5ccccc5C4)C(=O)N[S](=O)(=O)C6CC6)OC7CCCC7 |
| SMILES | CACTVS | 3.385 | O=C(N[CH]1CCCCCCC[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)OC(=O)N4CCc5ccccc5C4)C(=O)N[S](=O)(=O)C6CC6)OC7CCCC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)CCN(C2)C(=O)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5CCCCCCC[C@@H](C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)NS(=O)(=O)C7CC7 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)CCN(C2)C(=O)OC3CC4C(=O)NC5(CC5CCCCCCCC(C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)NS(=O)(=O)C7CC7 |
