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Summary Geometry Related PDB entries

69S

Summary

Name:	3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1H-pyrazol-4-yl][1,1'-biphenyl]-2-ol
Formula:	C21 H18 N4 O2
Formal charge:	0
Formula weight:	358.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1H-pyrazol-4-yl][1,1'-biphenyl]-2-ol
OpenEye OEToolkits	2.0.4	2-(3-aminophenyl)-4-[5-azanyl-3-(4-hydroxyphenyl)-1~{H}-pyrazol-4-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(O)cc1)c2nnc(c2c4cc(c3cccc(c3)N)c(cc4)O)N
InChI	InChI	1.03	InChI=1S/C21H18N4O2/c22-15-3-1-2-13(10-15)17-11-14(6-9-18(17)27)19-20(24-25-21(19)23)12-4-7-16(26)8-5-12/h1-11,26-27H,22H2,(H3,23,24,25)
InChIKey	InChI	1.03	YIPHDXIYQIAWDD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cccc(c1)c2cc(ccc2O)c3c(N)[nH]nc3c4ccc(O)cc4
SMILES	CACTVS	3.385	Nc1cccc(c1)c2cc(ccc2O)c3c(N)[nH]nc3c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)N)c2cc(ccc2O)c3c(n[nH]c3N)c4ccc(cc4)O
SMILES	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)N)c2cc(ccc2O)c3c(n[nH]c3N)c4ccc(cc4)O

223532

数据于2024-08-07公开中

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