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Summary Geometry Related PDB entries

1CQ

Summary

Name:	4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol
Formula:	C21 H17 N3 O3
Formal charge:	0
Formula weight:	359.378 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol
OpenEye OEToolkits	1.7.6	4-[5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)amino]-1H-pyrazol-4-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc4ccc(c1c(c(nn1)Nc2ccc(O)cc2)c3ccc(O)cc3)cc4
InChI	InChI	1.03	InChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24)
InChIKey	InChI	1.03	VIJBEUTVNBPGIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
SMILES	CACTVS	3.370	Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O

223532

PDB entries from 2024-08-07

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