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Summary Geometry Related PDB entries

BX2

Summary

Name:	(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
Formula:	C23 H24 N6 O
Formal charge:	0
Formula weight:	400.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits	1.6.1	(5S)-2-azanyl-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C2N(C(=NC2(c1cc(nc(c1)CC)CC)c4cccc(c3cncnc3)c4)N)C
SMILES_CANONICAL	CACTVS	3.352	CCc1cc(cc(CC)n1)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
SMILES	CACTVS	3.352	CCc1cc(cc(CC)n1)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cncnc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCc1cc(cc(n1)CC)[C@]2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4
SMILES	OpenEye OEToolkits	1.7.0	CCc1cc(cc(n1)CC)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cncnc4
InChI	InChI	1.03	InChI=1S/C23H24N6O/c1-4-19-10-18(11-20(5-2)27-19)23(21(30)29(3)22(24)28-23)17-8-6-7-15(9-17)16-12-25-14-26-13-16/h6-14H,4-5H2,1-3H3,(H2,24,28)/t23-/m0/s1
InChIKey	InChI	1.03	QQPRKWVAAAEILV-QHCPKHFHSA-N

221716

数据于2024-06-26公开中

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