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SummaryGeometryRelated PDB entries

OQI

Summary
Name:methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
Formula:C28 H24 Cl F N8 O3
Formal charge:0
Formula weight:574.993 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl (4-{1-[(1R)-1-{(5M)-5-[(6M)-3-chloro-2-fluoro-6-(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-[3-chloranyl-2-fluoranyl-6-(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
SMILESACDLabs12.01Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(NC(=O)OC)cc1
InChIInChI1.03InChI=1S/C28H24ClFN8O3/c1-41-28(39)33-21-7-4-18(5-8-21)20-13-32-36(14-20)25(12-17-2-3-17)23-10-6-19(15-38(23)40)26-24(37-16-31-34-35-37)11-9-22(29)27(26)30/h4-11,13-17,25H,2-3,12H2,1H3,(H,33,39)/t25-/m1/s1
InChIKeyInChI1.03UEZIPJPABXSKCS-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
SMILESCACTVS3.385COC(=O)Nc1ccc(cc1)c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
SMILES_CANONICALOpenEye OEToolkits2.0.7COC(=O)Nc1ccc(cc1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
SMILESOpenEye OEToolkits2.0.7COC(=O)Nc1ccc(cc1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6

218853

PDB entries from 2024-04-24

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