8P3

2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid

Created:	2013-11-22
Last modified:	2013-12-04

Find Related PDB Entry
1 entries where 8P3 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	12

2D diagram of 8P3

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[(2-oxidanylidene-3H-indol-1-yl)methyl]benzoic acid
Formula	C₁₆ H₁₃ N O₃
Molecular Weight	267.279
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1CN3c2ccccc2CC3=O
SMILES	CACTVS	3.385	OC(=O)c1ccccc1CN2C(=O)Cc3ccccc23
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CC(=O)N2Cc3ccccc3C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccccc1CN2C(=O)Cc3ccccc23
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CC(=O)N2Cc3ccccc3C(=O)O
InChI	InChI	1.03	InChI=1S/C16H13NO3/c18-15-9-11-5-2-4-8-14(11)17(15)10-12-6-1-3-7-13(12)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKey	InChI	1.03	UJOFLRHFFVIBEB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	43473224

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.