PRD_001113
概要
名称: | N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide |
組成式: | C34 H39 N5 O5 |
電荷: | 0 |
化学式量: | 597.704 |
分子種別: | peptide-like |
ポリマー配列: | 6PC, VAL, PSA, DPN, RRA |
非ポリマー要素: | |
BIRDクラス: | Enzyme inhibitor |
PDB中の表現: | single molecule |
Families: | FAM_000343 |
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | N-[(2S)-1-{[(2S,3S)-3-hydroxy-5-oxo-5-{[(2R)-1-oxo-3-phenyl-1-(prop-2-yn-1-ylamino)propan-2-yl]amino}-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide |
OpenEye OEToolkits | 1.7.2 | N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-5-oxidanylidene-5-[[(2R)-1-oxidanylidene-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]amino]-1-phenyl-pentan-2-yl]amino]butan-2-yl]pyridine-2-carboxamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NCC#C)Cc2ccccc2)C(C)C)c3ncccc3 |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@H](Cc3ccccc3)C(=O)NCC#C |
SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)c1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)CC(=O)N[CH](Cc3ccccc3)C(=O)NCC#C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CC(=O)N[C@H](Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3 |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)C(C(=O)NC(Cc1ccccc1)C(CC(=O)NC(Cc2ccccc2)C(=O)NCC#C)O)NC(=O)c3ccccn3 |
InChI | InChI | 1.03 | InChI=1S/C34H39N5O5/c1-4-18-36-32(42)28(21-25-15-9-6-10-16-25)37-30(41)22-29(40)27(20-24-13-7-5-8-14-24)38-34(44)31(23(2)3)39-33(43)26-17-11-12-19-35-26/h1,5-17,19,23,27-29,31,40H,18,20-22H2,2-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t27-,28+,29-,31-/m0/s1 |
InChIKey | InChI | 1.03 | RAZZBARIWRCYLK-MOWYSQRCSA-N |