Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

A1B8P

Summary
Name:ethyl 5-[({(2R)-2-(3-chloro-5-cyclopropylphenyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetyl}amino)methyl]-1,3-oxazole-4-carboxylate
Formula:C26 H27 Cl N4 O4
Formal charge:0
Formula weight:494.97 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52ethyl 5-[({(2R)-2-(3-chloro-5-cyclopropylphenyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetyl}amino)methyl]-1,3-oxazole-4-carboxylate
OpenEye OEToolkits3.1.0.0ethyl 5-[[[(2~{R})-2-(3-chloranyl-5-cyclopropyl-phenyl)-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)ethanoyl]amino]methyl]-1,3-oxazole-4-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CCOC(=O)c1ncoc1CNC(=O)C(Nc1cc2CNCc2cc1)c1cc(cc(Cl)c1)C1CC1
InChIInChI1.06InChI=1S/C26H27ClN4O4/c1-2-34-26(33)24-22(35-14-30-24)13-29-25(32)23(18-7-17(15-3-4-15)8-20(27)9-18)31-21-6-5-16-11-28-12-19(16)10-21/h5-10,14-15,23,28,31H,2-4,11-13H2,1H3,(H,29,32)/t23-/m1/s1
InChIKeyInChI1.06FRLHDUHTLWZTQY-HSZRJFAPSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)c1ncoc1CNC(=O)[C@H](Nc2ccc3CNCc3c2)c4cc(Cl)cc(c4)C5CC5
SMILESCACTVS3.385CCOC(=O)c1ncoc1CNC(=O)[CH](Nc2ccc3CNCc3c2)c4cc(Cl)cc(c4)C5CC5
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCOC(=O)c1c(ocn1)CNC(=O)[C@@H](c2cc(cc(c2)Cl)C3CC3)Nc4ccc5c(c4)CNC5
SMILESOpenEye OEToolkits3.1.0.0CCOC(=O)c1c(ocn1)CNC(=O)C(c2cc(cc(c2)Cl)C3CC3)Nc4ccc5c(c4)CNC5

255615

PDB entries from 2026-06-24

PDB statisticsPDBj update infoContact PDBjnumon