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概要配置情報関連するPDBエントリー

S80

概要
表記:N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE
別名:A DISUBSTITUTED SUCCINYL CAPROLACTAM HYDROXYMATE MMP3 INHIBITOR
組成式:C20 H37 N3 O6
電荷:0
化学式量:415.524 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2S,3R)-N~1~-hydroxy-2-(3-hydroxypropyl)-N~4~-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide
OpenEye OEToolkits1.5.0(3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxo-azepan-3-yl]-3-(2-methylpropyl)butanediamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04O=C(NO)C(CCCO)C(C(=O)NC1C(=O)N(CCOC)CCCC1)CC(C)C
SMILES_CANONICALCACTVS3.341COCCN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@H](CCCO)C(=O)NO)C1=O
SMILESCACTVS3.341COCCN1CCCC[CH](NC(=O)[CH](CC(C)C)[CH](CCCO)C(=O)NO)C1=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)C[C@H](C(CCCO)C(=O)NO)C(=O)N[C@H]1CCCCN(C1=O)CCOC
SMILESOpenEye OEToolkits1.5.0CC(C)CC(C(CCCO)C(=O)NO)C(=O)NC1CCCCN(C1=O)CCOC
InChIInChI1.03InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
InChIKeyInChI1.03JLEGVELHGVWFGG-BBWFWOEESA-N

223790

件を2024-08-14に公開中

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