BioLiP

PDB

BioLiP

PDB CCD ID:

MD3

Number of entries in BioLiP:

Chemical formula:

C16 H15 N O5 S

InChI:

InChI=1S/C16H15NO5S/c18-14(16(21)22)17-13(15(19)20)9-23-8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9H2,(H,17,18)(H,19,20)(H,21,22)/t13-/m0/s1

InChIKey:

TUTBXYUXRIILSH-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)[C@H](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O
ACDLabs 12.01	O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc1)c2
OpenEye OEToolkits 1.7.2	c1ccc2cc(ccc2c1)CSC[C@@H](C(=O)O)NC(=O)C(=O)O
CACTVS 3.370	OC(=O)[CH](CSCc1ccc2ccccc2c1)NC(=O)C(O)=O
OpenEye OEToolkits 1.7.2	c1ccc2cc(ccc2c1)CSCC(C(=O)O)NC(=O)C(=O)O

Name:

N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine

ChEMBL:

CHEMBL2030872

ZINC:

ZINC000084669901

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).