31V

N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide

Created:	2014-05-22
Last modified:	2014-09-05

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1 entries where 31V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	68
Aromatic Bond Count	27

2D diagram of 31V

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Chemical Component Summary
Name	N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
Systematic Name (OpenEye OEToolkits)	N-(5-cyclopropyl-2-phenyl-pyrazol-3-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,3-triazol-1-yl]ethanamide
Formula	C₂₇ H₂₆ N₈ O₂
Molecular Weight	494.548
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2cc(nn2c1ccccc1)C3CC3)Cn6nnc(c5ccc(n4cc(nc4)C)c(OC)c5)c6
SMILES	CACTVS	3.385	COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3
SMILES	OpenEye OEToolkits	1.9.2	Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)CC(=O)Nc4cc(nn4c5ccccc5)C6CC6
Canonical SMILES	CACTVS	3.385	COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)CC(=O)Nc4cc(nn4c5ccccc5)C6CC6
InChI	InChI	1.03	InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
InChIKey	InChI	1.03	FQGDIYVVDKJSNC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3298266
PubChem	74627727
ChEMBL	CHEMBL3298266

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.