BioLiP

PDB

BioLiP

PDB CCD ID:

OLX

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O4

InChI:

InChI=1S/C12H13NO4/c1-2-7-3-4-9-8(5-7)11(16)12(17)13(9)6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15)/t11-/m1/s1

InChIKey:

MDMQYMUHXMGVBC-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1ccc2N(CC(O)=O)C(=O)[C@H](O)c2c1
ACDLabs 12.01	O=C(O)CN1c2ccc(cc2C(O)C1=O)CC
CACTVS 3.385	CCc1ccc2N(CC(O)=O)C(=O)[CH](O)c2c1
OpenEye OEToolkits 2.0.7	CCc1ccc2c(c1)C(C(=O)N2CC(=O)O)O
OpenEye OEToolkits 2.0.7	CCc1ccc2c(c1)[C@H](C(=O)N2CC(=O)O)O

Name:

[(3R)-5-ethyl-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl]acetic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).