BioLiP

PDB

BioLiP

PDB CCD ID:

WDE

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O3 S

InChI:

InChI=1S/C18H16N2O3S/c21-15(22)10-11-24-18(19-12-6-2-1-3-7-12)16-13-8-4-5-9-14(13)20-17(16)23/h1-9,19H,10-11H2,(H,20,23)(H,21,22)/b18-16+

InChIKey:

VLBFEZPJDMZRDQ-FBMGVBCBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N/C(=C\2/c3ccccc3NC2=O)/SCCC(=O)O
CACTVS 3.385	OC(=O)CCSC(\Nc1ccccc1)=C/2C(=O)Nc3ccccc/23
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=C2c3ccccc3NC2=O)SCCC(=O)O
CACTVS 3.385	OC(=O)CCSC(Nc1ccccc1)=C2C(=O)Nc3ccccc23
ACDLabs 12.01	O=C(O)CCSC(\Nc1ccccc1)=C1/c2ccccc2NC1=O

Name:

3-{[(E)-anilino(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]sulfanyl}propanoic 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).