Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

ECY

Summary
Name:3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid
Formula:C37 H39 Cl N4 O4
Formal charge:0
Formula weight:639.183 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid
OpenEye OEToolkits2.0.63-[[11-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-1-oxidanylidene-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3~{H}-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1cc(cc(C)c1Cl)OCCCc3c2C(N(CCCn2c4c(cccc34)c5c(C)nn(C)c5C)Cc6cccc(c6)C(O)=O)=O
InChIInChI1.03InChI=1S/C37H39ClN4O4/c1-22-18-28(19-23(2)33(22)38)46-17-8-14-30-29-12-7-13-31(32-24(3)39-40(5)25(32)4)34(29)42-16-9-15-41(36(43)35(30)42)21-26-10-6-11-27(20-26)37(44)45/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H,44,45)
InChIKeyInChI1.03VMBSCFPYXBSHSU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(C)c(c1C)c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c5n(CCCN(Cc6cccc(c6)C(O)=O)C5=O)c23
SMILESCACTVS3.385Cn1nc(C)c(c1C)c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c5n(CCCN(Cc6cccc(c6)C(O)=O)C5=O)c23
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(cc(c1Cl)C)OCCCc2c3cccc(c3n4c2C(=O)N(CCC4)Cc5cccc(c5)C(=O)O)c6c(nn(c6C)C)C
SMILESOpenEye OEToolkits2.0.6Cc1cc(cc(c1Cl)C)OCCCc2c3cccc(c3n4c2C(=O)N(CCC4)Cc5cccc(c5)C(=O)O)c6c(nn(c6C)C)C

222624

數據於2024-07-17公開中

PDB statisticsPDBj update infoContact PDBjnumon