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

OQ6

Summary
Name:methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
Formula:C28 H25 Cl N8 O3
Formal charge:0
Formula weight:557.003 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl (4-{1-[(1R)-1-{(5P)-5-[(2M)-5-chloro-2-(1H-tetrazol-1-yl)phenyl]-1-oxo-1lambda~5~-pyridin-2-yl}-2-cyclopropylethyl]-1H-pyrazol-4-yl}phenyl)carbamate
OpenEye OEToolkits2.0.7methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanidyl-pyridin-1-ium-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(c(cc1)n1cnnn1)c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(NC(=O)OC)cc1
InChIInChI1.03InChI=1S/C28H25ClN8O3/c1-40-28(38)32-23-8-4-19(5-9-23)21-14-31-35(15-21)27(12-18-2-3-18)26-10-6-20(16-37(26)39)24-13-22(29)7-11-25(24)36-17-30-33-34-36/h4-11,13-18,27H,2-3,12H2,1H3,(H,32,38)/t27-/m1/s1
InChIKeyInChI1.03HRJWNRPDBZGIOP-HHHXNRCGSA-N
SMILES_CANONICALCACTVS3.385COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5cc(Cl)ccc5n6cnnn6
SMILESCACTVS3.385COC(=O)Nc1ccc(cc1)c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5cc(Cl)ccc5n6cnnn6
SMILES_CANONICALOpenEye OEToolkits2.0.7COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5cc(ccc5n6cnnn6)Cl
SMILESOpenEye OEToolkits2.0.7COC(=O)Nc1ccc(cc1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5cc(ccc5n6cnnn6)Cl

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon