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Summary Geometry Related PDB entries

1B1

Summary

Name:	(2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine
Formula:	C21 H20 N4
Formal charge:	0
Formula weight:	328.41 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-cyclopropyl-5-methyl-2-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}-2H-imidazol-4-amine
OpenEye OEToolkits	1.9.2	(2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-ynylpyridin-3-yl)phenyl]imidazol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1=C(C(=NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)N)C
InChI	InChI	1.03	InChI=1S/C21H20N4/c1-3-5-15-10-17(13-23-12-15)16-6-4-7-19(11-16)21(18-8-9-18)24-14(2)20(22)25-21/h4,6-7,10-13,18H,8-9H2,1-2H3,(H2,22,25)/t21-/m1/s1
InChIKey	InChI	1.03	TWHSRVVFCICXII-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC#Cc1cncc(c1)c2cccc(c2)[C@@]3(N=C(C)C(=N3)N)C4CC4
SMILES	CACTVS	3.385	CC#Cc1cncc(c1)c2cccc(c2)[C]3(N=C(C)C(=N3)N)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC#Cc1cc(cnc1)c2cccc(c2)[C@@]3(N=C(C(=N3)N)C)C4CC4
SMILES	OpenEye OEToolkits	1.9.2	CC#Cc1cc(cnc1)c2cccc(c2)C3(N=C(C(=N3)N)C)C4CC4

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