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Summary Geometry Related PDB entries

GGJ

Summary

Name:	4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
Formula:	C22 H20 N4 O
Formal charge:	0
Formula weight:	356.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(3'-amino[1,1'-biphenyl]-3-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-amine
OpenEye OEToolkits	2.0.4	4-[3-(3-aminophenyl)phenyl]-3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(C)c1ccc(cc1)c4c(c3cc(c2cccc(c2)N)ccc3)c(nn4)N
InChI	InChI	1.03	InChI=1S/C22H20N4O/c1-27-19-10-8-14(9-11-19)21-20(22(24)26-25-21)17-6-2-4-15(12-17)16-5-3-7-18(23)13-16/h2-13H,23H2,1H3,(H3,24,25,26)
InChIKey	InChI	1.03	NUTSYDYCFJFYDE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2n[nH]c(N)c2c3cccc(c3)c4cccc(N)c4
SMILES	CACTVS	3.385	COc1ccc(cc1)c2n[nH]c(N)c2c3cccc(c3)c4cccc(N)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	COc1ccc(cc1)c2c(c([nH]n2)N)c3cccc(c3)c4cccc(c4)N
SMILES	OpenEye OEToolkits	2.0.4	COc1ccc(cc1)c2c(c([nH]n2)N)c3cccc(c3)c4cccc(c4)N

223532

건을2024-08-07부터공개중

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