BioLiP

PDB

BioLiP

PDB CCD ID:

4C5

Number of entries in BioLiP:

Chemical formula:

C23 H23 N O3 S

InChI:

InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1

InChIKey:

QAINHNNAIDVCEZ-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C(SC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3
CACTVS 3.385	COc1ccc(cc1)C(SC[C@H](N)C(O)=O)(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SC[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SCC(C(=O)O)N

Name:

(2R)-2-azanyl-3-[(4-methoxyphenyl)-diphenyl-methyl]sulfanyl-propanoic acid

ChEMBL:

CHEMBL392369

ZINC:

ZINC000005049530

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).