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Summary Geometry Related PDB entries

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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
Formula:	C27 H18 N4 O3
Formal charge:	0
Formula weight:	446.457 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
OpenEye OEToolkits	1.9.2	4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc6c(n1Cc2nc(on2)c3ccccc3)ccnc6c5c4ccccc4ccc5
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
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6
SMILES	CACTVS	3.385	OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6

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