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Summary Geometry Related PDB entries

69M

Summary

Name:	4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol
Formula:	C21 H18 N4 O
Formal charge:	0
Formula weight:	342.394 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1)c4c(c2cc(ccc2)c3cccc(c3)N)c(nn4)N)O
InChI	InChI	1.03	InChI=1S/C21H18N4O/c22-17-6-2-4-15(12-17)14-3-1-5-16(11-14)19-20(24-25-21(19)23)13-7-9-18(26)10-8-13/h1-12,26H,22H2,(H3,23,24,25)
InChIKey	InChI	1.03	BUIBXSQEEVVBFQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cccc(c1)c2cccc(c2)c3c(N)[nH]nc3c4ccc(O)cc4
SMILES	CACTVS	3.385	Nc1cccc(c1)c2cccc(c2)c3c(N)[nH]nc3c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)c2c(n[nH]c2N)c3ccc(cc3)O)c4cccc(c4)N
SMILES	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)c2c(n[nH]c2N)c3ccc(cc3)O)c4cccc(c4)N

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