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Summary Geometry Related PDB entries

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

Program	Version	Name
ACDLabs	12.01	1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one
OpenEye OEToolkits	2.0.6	1-[(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

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nccc1c3cc4C(Nc2c(cccc2)Cl)CC(C)N(C(C)=O)c4cc3
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	XRGFSBWBLFRFEN-RNODOKPDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@@H](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
SMILES	CACTVS	3.385	C[CH]1C[CH](Nc2ccccc2Cl)c3cc(ccc3N1C(C)=O)c4cc[nH]n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl
SMILES	OpenEye OEToolkits	2.0.6	CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccccc4Cl

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