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Summary Geometry Related PDB entries

GMG

Summary

Name:	[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid
Formula:	C25 H18 N2 O2
Formal charge:	0
Formula weight:	378.423 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid
OpenEye OEToolkits	1.5.0	2-[4-(5-naphthalen-2-yl-1H-pyrrolo[5,4-b]pyridin-3-yl)phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)Cc5ccc(c2c1cc(cnc1nc2)c4cc3ccccc3cc4)cc5
SMILES_CANONICAL	CACTVS	3.341	OC(=O)Cc1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccc5ccccc5c4
SMILES	CACTVS	3.341	OC(=O)Cc1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccc5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)c3cc4c(c[nH]c4nc3)c5ccc(cc5)CC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)c3cc4c(c[nH]c4nc3)c5ccc(cc5)CC(=O)O
InChI	InChI	1.03	InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)
InChIKey	InChI	1.03	SWXKLXXVFMYMDP-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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