31X

4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

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

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1 entries where 31X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	32

2D diagram of 31X

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Chemical Component Summary
Name	4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
Formula	C₂₇ H₁₈ N₄ O₃
Molecular Weight	446.457
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc6c(n1Cc2nc(on2)c3ccccc3)ccnc6c5c4ccccc4ccc5
SMILES	CACTVS	3.385	OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6
InChI	InChI	1.03	InChI=1S/C27H18N4O3/c32-27(33)23-15-21-22(31(23)16-24-29-26(34-30-24)18-8-2-1-3-9-18)13-14-28-25(21)20-12-6-10-17-7-4-5-11-19(17)20/h1-15H,16H2,(H,32,33)
InChIKey	InChI	1.03	BUVASZPZZZNEAY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3298162
PubChem	74627729
ChEMBL	CHEMBL3298162

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