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

PZ3

Summary
Name:4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
Formula:C41 H39 N5 O7 S
Formal charge:0
Formula weight:745.843 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
OpenEye OEToolkits1.7.0[4-[[(3R,4R)-7-(5-methanoylfuran-2-yl)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]phenyl] N-(phenylmethyl)carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=Cc7oc(c1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3ccc(OC)cc3)C4)Cc6ccc(OC(=O)NCc5ccccc5)cc6)cc7
SMILES_CANONICALCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)c7oc(C=O)cc7
SMILESCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6C)c7oc(C=O)cc7
SMILES_CANONICALOpenEye OEToolkits1.7.0Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)OC(=O)NCc7ccccc7
SMILESOpenEye OEToolkits1.7.0Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)OC(=O)NCc7ccccc7
InChIInChI1.03InChI=1S/C41H39N5O7S/c1-44-28-42-23-34(44)26-45-25-33(20-29-8-11-36(12-9-29)53-41(48)43-22-30-6-4-3-5-7-30)46(54(49,50)38-16-13-35(51-2)14-17-38)24-32-21-31(10-18-39(32)45)40-19-15-37(27-47)52-40/h3-19,21,23,27-28,33H,20,22,24-26H2,1-2H3,(H,43,48)/t33-/m1/s1
InChIKeyInChI1.03GAZNDTRYZUUOKB-MGBGTMOVSA-N

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon