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PRD_000958

概要
名称:tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
別名:ketoamide inhibitor SCH476776, bound form
組成式:C26 H44 N4 O6
電荷:0
化学式量:508.651
分子種別:peptide-like
ポリマー配列:BOC, TBG, 12L, 1E1
非ポリマー要素:
BIRDクラス:Inhibitor
PDB中の表現:single molecule

プログラムバージョン表記
ACDLabs12.01tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
OpenEye OEToolkits1.7.6tert-butyl N-[(2S)-1-[(1S,4S,5R)-4-[[(2S,3R)-4-azanyl-1-cyclopropyl-3-oxidanyl-4-oxidanylidene-butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(N3C(C(=O)NC(CC1CC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI1.03InChI=1S/C26H44N4O6/c1-24(2,3)19(29-23(35)36-25(4,5)6)22(34)30-12-14-16(26(14,7)8)17(30)21(33)28-15(11-13-9-10-13)18(31)20(27)32/h13-19,31H,9-12H2,1-8H3,(H2,27,32)(H,28,33)(H,29,35)/t14-,15-,16-,17-,18+,19+/m0/s1
InChIKeyInChI1.03LJEXABSCSDSMLF-XREYTECCSA-N
SMILES_CANONICALCACTVS3.370CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CC3)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
SMILESCACTVS3.370CC(C)(C)OC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CC3)[CH](O)C(N)=O)C2(C)C)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3CC3)[C@H](C(=O)N)O)C
SMILESOpenEye OEToolkits1.7.6CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC3CC3)C(C(=O)N)O)C

217705

件を2024-03-27に公開中

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