BioLiP

PDB

BioLiP

PDB CCD ID:

DRX

Number of entries in BioLiP:

Chemical formula:

C20 H15 Cl N O4 P S

InChI:

InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1

InChIKey:

HUJXISJLAPAFBO-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2cc(ccc2c1)NC(=O)C(c3csc4c3cc(cc4)Cl)P(=O)(O)O
CACTVS 3.341	O[P](O)(=O)[CH](C(=O)Nc1ccc2ccccc2c1)c3csc4ccc(Cl)cc34
ACDLabs 10.04	O=C(Nc2cc1ccccc1cc2)C(c3c4cc(Cl)ccc4sc3)P(=O)(O)O
OpenEye OEToolkits 1.5.0	c1ccc2cc(ccc2c1)NC(=O)[C@H](c3csc4c3cc(cc4)Cl)P(=O)(O)O
CACTVS 3.341	O[P](O)(=O)[C@H](C(=O)Nc1ccc2ccccc2c1)c3csc4ccc(Cl)cc34

Name:

[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID

DrugBank:

DB07680

ZINC:

ZINC000028604312

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).