ChemComp-3IN: N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BU...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: 3IN
• 名称: 名称: N-[2(S)-cyclopentyl-1(R)-hydroxy-3(R)methyl]-5-[(2(S)-tertiary-butylamino-carbonyl)-4-(N1-(2)-(N-methylpiperazinyl)-3-chloro-pyrazinyl-5-carbonyl)-piperazino]-4(S)-hydroxy-2(R)-phenylmethyl-pentanamide

Chemical information

組成

組成式: C₃₇H₅₅ClN₈O₅ / 原子数: 106 / 化学式量: 727.336 / 形式電荷: 0

その他

2bpy

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: 3IN / モデル座標のPDB-ID: 2BPY

履歴

作成	1999年7月8日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / ChemSpider / DrugBank / PubChem / ZINC / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 10.04: O=C(NC1C(C)CCC1O)C(Cc2ccccc2)CC(O)CN5C(C(=O)NC(C)(C)C)CN(C(=O)c3nc(Cl)c(nc3)N4CCN(C)CC4)CC5
• CACTVS 3.341: C[CH]1CC[CH](O)[CH]1NC(=O)[CH](C[CH](O)CN2CCN(C[CH]2C(=O)NC(C)(C)C)C(=O)c3cnc(N4CCN(C)CC4)c(Cl)n3)Cc5ccccc5
• OpenEye OEToolkits 1.5.0: CC1CCC(C1NC(=O)C(Cc2ccccc2)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CCN(CC5)C)O)O

SMILES CANONICAL

• CACTVS 3.341: C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)c3cnc(N4CCN(C)CC4)c(Cl)n3)Cc5ccccc5
• OpenEye OEToolkits 1.5.0: C[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](Cc2ccccc2)C[C@@H](C[N@@]3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)c4cnc(c(n4)Cl)N5CCN(CC5)C)O)O

InChI

• InChI 1.03: InChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31-/m0/s1

InChIKey

• InChI 1.03: SQZXWXXIPWXBCL-CYTJBAGBSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R,5S)-2-hydroxy-5-methylcyclopentyl]amino}-5-oxopentyl]-N-tert-butyl-4-{[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl}piperazine-2-carboxamide (non-preferred name)
• OpenEye OEToolkits 1.5.0: (1S,2S)-N-tert-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazin-2-yl]carbonyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R,5S)-2-hydroxy-5-methyl-cyclopentyl]amino]-5-oxo-4-(phenylmethyl)pentyl]piperazine-2-carboxamide

PDBエントリ

全3件を表示しています

PDB-1c6x:
ALTERNATE BINDING SITE FOR THE P1-P3 GROUP OF A CLASS OF POTENT HIV-1 PROTEASE INHIBITORS AS A RESULT OF CONCERTED STRUCTURAL CHANGE IN 80'S LOOP.

PDB-2bpy:
HIV-1 protease-inhibitor complex

PDB-2bpz:
HIV-1 protease-inhibitor complex