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Summary Geometry Related PDB entries

2FB

Summary

Name:	(6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine
Formula:	C23 H19 N5 O S
Formal charge:	0
Formula weight:	413.495 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6R)-6-(4-methoxyphenyl)-2-methyl-6-[3-(pyrimidin-5-yl)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-amine
OpenEye OEToolkits	1.9.2	(6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2=C(c1nc(sc1C2(c3ccc(OC)cc3)c5cccc(c4cncnc4)c5)C)N
InChI	InChI	1.03	InChI=1S/C23H19N5OS/c1-14-27-20-21(30-14)23(28-22(20)24,17-6-8-19(29-2)9-7-17)18-5-3-4-15(10-18)16-11-25-13-26-12-16/h3-13H,1-2H3,(H2,24,28)/t23-/m1/s1
InChIKey	InChI	1.03	YQFNSFOVYAQJAF-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@@]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5
SMILES	CACTVS	3.385	COc1ccc(cc1)[C]2(N=C(N)c3nc(C)sc23)c4cccc(c4)c5cncnc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1nc2c(s1)[C@@](N=C2N)(c3ccc(cc3)OC)c4cccc(c4)c5cncnc5
SMILES	OpenEye OEToolkits	1.9.2	Cc1nc2c(s1)C(N=C2N)(c3ccc(cc3)OC)c4cccc(c4)c5cncnc5

222926

数据于2024-07-24公开中

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