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Summary Geometry Related PDB entries

BOF

Summary

Name:	(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:	C23 H25 N5 O
Formal charge:	0
Formula weight:	387.478 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits	2.0.6	(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-3~{H}-quinoxalin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN5c3c(cc(c1nnc(n1c2ccc(cc2)C)C)cc3)N(C4CC4)C(C)C5=O
InChI	InChI	1.03	InChI=1S/C23H25N5O/c1-14-5-8-19(9-6-14)28-16(3)24-25-22(28)17-7-12-20-21(13-17)27(18-10-11-18)15(2)23(29)26(20)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1
InChIKey	InChI	1.03	FHWAFMUGPZBZHB-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4nnc(C)n4c5ccc(C)cc5
SMILES	CACTVS	3.385	C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4nnc(C)n4c5ccc(C)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N([C@@H](C(=O)N4C)C)C5CC5)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)n2c(nnc2c3ccc4c(c3)N(C(C(=O)N4C)C)C5CC5)C

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