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G3J

Summary
Name:1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
Formula:C21 H21 Cl N4 O
Formal charge:0
Formula weight:380.871 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
OpenEye OEToolkits2.0.61-[(2~{S},4~{R})-4-[(2-chlorophenyl)amino]-2-methyl-6-(1~{H}-pyrazol-3-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1nccc1c3cc4C(Nc2c(cccc2)Cl)CC(C)N(C(C)=O)c4cc3
InChIInChI1.03InChI=1S/C21H21ClN4O/c1-13-11-20(24-19-6-4-3-5-17(19)22)16-12-15(18-9-10-23-25-18)7-8-21(16)26(13)14(2)27/h3-10,12-13,20,24H,11H2,1-2H3,(H,23,25)/t13-,20+/m0/s1
InChIKeyInChI1.03XRGFSBWBLFRFEN-RNODOKPDSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1C[C@@H](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
SMILESCACTVS3.385C[CH]1C[CH](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl
SMILESOpenEye OEToolkits2.0.6CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl

221051

PDB entries from 2024-06-12

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