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Summary Geometry Related PDB entries

3Z5

Summary

Name:	4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
Formula:	C34 H28 N4 O2
Formal charge:	0
Formula weight:	524.612 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits	1.9.2	4-[2-azanyl-4-methyl-3-(2-methylquinolin-6-yl)phenyl]carbonyl-1-methyl-2,5-diphenyl-pyrazol-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C(=C(N(N2c1ccccc1)C)c3ccccc3)C(=O)c6ccc(c(c5cc4ccc(nc4cc5)C)c6N)C
InChI	InChI	1.03	InChI=1S/C34H28N4O2/c1-21-14-18-27(31(35)29(21)25-17-19-28-24(20-25)16-15-22(2)36-28)33(39)30-32(23-10-6-4-7-11-23)37(3)38(34(30)40)26-12-8-5-9-13-26/h4-20H,35H2,1-3H3
InChIKey	InChI	1.03	YPPSMYLMSKHYAY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4ccc(C)c(c5ccc6nc(C)ccc6c5)c4N
SMILES	CACTVS	3.385	CN1N(c2ccccc2)C(=O)C(=C1c3ccccc3)C(=O)c4ccc(C)c(c5ccc6nc(C)ccc6c5)c4N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(c(c1c2ccc3c(c2)ccc(n3)C)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(c(c1c2ccc3c(c2)ccc(n3)C)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6

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