69R

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

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

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1 entries where 69R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	22

2D diagram of 69R

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Chemical Component Summary
Name	4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
Systematic Name (OpenEye OEToolkits)	4-[3-(4-hydroxyphenyl)-5-(1~{H}-imidazol-4-ylmethylamino)-1~{H}-pyrazol-4-yl]phenol
Formula	C₁₉ H₁₇ N₅ O₂
Molecular Weight	347.371
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c1ccc(cc1)O)c(c2ccc(cc2)O)c(nn3)NCc4cncn4
SMILES	CACTVS	3.385	Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3)c2c4ccc(O)cc4
SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1c2c(n[nH]c2NCc3c[nH]cn3)c4ccc(cc4)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3)c2c4ccc(O)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1c2c(n[nH]c2NCc3c[nH]cn3)c4ccc(cc4)O)O
InChI	InChI	1.03	InChI=1S/C19H17N5O2/c25-15-5-1-12(2-6-15)17-18(13-3-7-16(26)8-4-13)23-24-19(17)21-10-14-9-20-11-22-14/h1-9,11,25-26H,10H2,(H,20,22)(H2,21,23,24)
InChIKey	InChI	1.03	QNVXUJBXEJSMQO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135567150
ChEMBL	CHEMBL3805420

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.