BioLiP

PDB

BioLiP

PDB CCD ID:

59Z

Number of entries in BioLiP:

Chemical formula:

C16 H15 N2 O6 P

InChI:

InChI=1S/C16H15N2O6P/c19-14(20)8-18-13(16(21)17-9-25(22,23)24)7-11-6-5-10-3-1-2-4-12(10)15(11)18/h1-7H,8-9H2,(H,17,21)(H,19,20)(H2,22,23,24)

InChIKey:

JUZJWGPHICAWME-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(NC(c2cc3ccc1c(cccc1)c3n2CC(O)=O)=O)P(O)(=O)O
CACTVS 3.385	OC(=O)Cn1c(cc2ccc3ccccc3c12)C(=O)NC[P](O)(O)=O
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)ccc3c2n(c(c3)C(=O)NCP(=O)(O)O)CC(=O)O

Name:

{2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid

ZINC:

ZINC000584904794

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).