69U

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

Created:	2016-02-22
Last modified:	2016-04-06

Find Related PDB Entry
1 entries where 69U is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	23

2D diagram of 69U

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
Systematic Name (OpenEye OEToolkits)	4-[[[3,4-bis(4-hydroxyphenyl)-1~{H}-pyrazol-5-yl]amino]methyl]phenol
Formula	C₂₂ H₁₉ N₃ O₃
Molecular Weight	373.405
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Nc1nnc(c1c2ccc(cc2)O)c3ccc(cc3)O)c4ccc(cc4)O
SMILES	CACTVS	3.385	Oc1ccc(CNc2[nH]nc(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1CNc2c(c(n[nH]2)c3ccc(cc3)O)c4ccc(cc4)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(CNc2[nH]nc(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1CNc2c(c(n[nH]2)c3ccc(cc3)O)c4ccc(cc4)O)O
InChI	InChI	1.03	InChI=1S/C22H19N3O3/c26-17-7-1-14(2-8-17)13-23-22-20(15-3-9-18(27)10-4-15)21(24-25-22)16-5-11-19(28)12-6-16/h1-12,26-28H,13H2,(H2,23,24,25)
InChIKey	InChI	1.03	YRRFETZFOOWFGO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135567151
ChEMBL	CHEMBL3805279

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.