BioLiP

PDB

BioLiP

PDB CCD ID:

4J4

Number of entries in BioLiP:

Chemical formula:

C18 H18 F2 N2 O3 S

InChI:

InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/m0/s1

InChIKey:

OVDOQIXQRGSAFH-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1CNC(=O)CSCC(C(=O)O)N)c2ccc(cc2F)F
OpenEye OEToolkits 1.7.6	c1cc(ccc1CNC(=O)CSC[C@@H](C(=O)O)N)c2ccc(cc2F)F
ACDLabs 12.01	NC(C(=O)O)CSCC(=O)NCc1ccc(cc1)c2c(F)cc(cc2)F
CACTVS 3.385	N[C@@H](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O
CACTVS 3.385	N[CH](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O

Name:

S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine

ZINC:

ZINC000584905003

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).