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SummaryGeometryRelated PDB entries

YIS

Summary
Name:1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea
Formula:C35 H34 Cl N7 O3 S2
Formal charge:0
Formula weight:700.273 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea
OpenEye OEToolkits1.7.21-[5-tert-butyl-2-(3-chloranyl-4-oxidanyl-phenyl)pyrazol-3-yl]-3-[[2-[[3-[2-(2-hydroxyethylsulfanyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1c(O)ccc(c1)n2nc(cc2NC(=O)NCc6ccccc6Sc5cn3c(nnc3c4ccccc4SCCO)cc5)C(C)(C)C
SMILES_CANONICALCACTVS3.370CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6
SMILESCACTVS3.370CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(n4c3)c5ccccc5SCCO)n(n1)c6ccc(O)c(Cl)c6
SMILES_CANONICALOpenEye OEToolkits1.7.2CC(C)(C)c1cc(n(n1)c2ccc(c(c2)Cl)O)NC(=O)NCc3ccccc3Sc4ccc5nnc(n5c4)c6ccccc6SCCO
SMILESOpenEye OEToolkits1.7.2CC(C)(C)c1cc(n(n1)c2ccc(c(c2)Cl)O)NC(=O)NCc3ccccc3Sc4ccc5nnc(n5c4)c6ccccc6SCCO
InChIInChI1.03InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)
InChIKeyInChI1.03VGEXRDWWPSGZDH-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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