BioLiP

PDB

BioLiP

PDB CCD ID:

2XA

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N O2 S

InChI:

InChI=1S/C22H20ClNO2S/c23-19-13-11-18(12-14-19)22(16-7-3-1-4-8-16,17-9-5-2-6-10-17)27-15-20(24)21(25)26/h1-14,20H,15,24H2,(H,25,26)/t20-/m0/s1

InChIKey:

BSTXYLCINUXYQF-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)Cl)SC[C@@H](C(=O)O)N
CACTVS 3.352	N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O)=O
OpenEye OEToolkits 1.6.1	c1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)Cl)SCC(C(=O)O)N
CACTVS 3.352	N[CH](CSC(c1ccccc1)(c2ccccc2)c3ccc(Cl)cc3)C(O)=O
ACDLabs 10.04	Clc1ccc(cc1)C(SCC(C(=O)O)N)(c2ccccc2)c3ccccc3

Name:

(2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFANYL-PROPANOIC ACID

ChEMBL:

CHEMBL409102

ZINC:

ZINC000008637970

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).