Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

1CQ : Summary

Code

1CQ

One-letter code

X

Molecule name

4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol

Systematic names

ProgramVersionName
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

Formula

C21 H17 N3 O3

Formal charge

0

Molecular weight

359.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc4ccc(c1c(c(nn1)Nc2ccc(O)cc2)c3ccc(O)cc3)cc4
SMILES CACTVS 3.370 Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O

IUPAC InChI

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)

IUPAC InChI key

VIJBEUTVNBPGIU-UHFFFAOYSA-N
1CQ

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-30

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned