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Summary Geometry Related PDB entries

3Z4

Summary

Name:	4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
Formula:	C32 H27 N5 O2 S
Formal charge:	0
Formula weight:	545.654 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-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-(methylamino)-1,3-benzothiazol-6-yl]phenyl]carbonyl-1-methyl-2,5-diphenyl-pyrazol-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3N(c1ccccc1)N(C(c2ccccc2)=C3C(=O)c6ccc(c(c4ccc5nc(sc5c4)NC)c6N)C)C
InChI	InChI	1.03	InChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35)
InChIKey	InChI	1.03	XUIZYNXJUPSUNY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
SMILES	CACTVS	3.385	CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(c(c1c2ccc3c(c2)sc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(c(c1c2ccc3c(c2)sc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6

221716

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