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SummaryGeometryRelated PDB entries

UDV

Summary
Name:6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine]
Formula:C23 H19 Cl N6
Formal charge:0
Formula weight:414.89 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.016'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine]
OpenEye OEToolkits2.0.76-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(C)nnc5C1(CC1)N=C(c2c(ccc(c2)c3cn(C)nc3)n45)c6ccc(cc6)Cl
InChIInChI1.03InChI=1S/C23H19ClN6/c1-14-27-28-22-23(9-10-23)26-21(15-3-6-18(24)7-4-15)19-11-16(5-8-20(19)30(14)22)17-12-25-29(2)13-17/h3-8,11-13H,9-10H2,1-2H3
InChIKeyInChI1.03UXTMKNQZSFMNHD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2ccc3n4c(C)nnc4C5(CC5)N=C(c6ccc(Cl)cc6)c3c2
SMILESCACTVS3.385Cn1cc(cn1)c2ccc3n4c(C)nnc4C5(CC5)N=C(c6ccc(Cl)cc6)c3c2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)C
SMILESOpenEye OEToolkits2.0.7Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)C

221051

PDB entries from 2024-06-12

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