BioLiP

PDB

BioLiP

PDB CCD ID:

SU1

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O3

InChI:

InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-

InChIKey:

JNDVEAXZWJIOKB-JYRVWZFOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c[nH]c(c1CCC(=O)O)\C=C/2\c3ccccc3NC2=O
ACDLabs 10.04	O=C(O)CCc1c(cnc1/C=C3/c2ccccc2NC3=O)C
OpenEye OEToolkits 1.5.0	Cc1c[nH]c(c1CCC(=O)O)C=C2c3ccccc3NC2=O
CACTVS 3.341	Cc1c[nH]c(C=C2C(=O)Nc3ccccc23)c1CCC(O)=O
CACTVS 3.341	Cc1c[nH]c(\C=C2/C(=O)Nc3ccccc23)c1CCC(O)=O

Name:

3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE;
SU5402

ChEMBL:

CHEMBL89363

DrugBank:

DB08577

ZINC:

ZINC000003815485

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).