BioLiP

PDB

BioLiP

PDB CCD ID:

FOE

Number of entries in BioLiP:

Chemical formula:

C14 H19 F N2 O3 S

InChI:

InChI=1S/C14H19FN2O3S/c1-9(2)17(11-5-3-10(15)4-6-11)13(18)8-21-7-12(16)14(19)20/h3-6,9,12H,7-8,16H2,1-2H3,(H,19,20)/t12-/m0/s1

InChIKey:

NYVPFDRTSVHZRO-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)N(c1ccc(cc1)F)C(=O)CSC[C@@H](C(=O)O)N
CACTVS 3.341	CC(C)N(C(=O)CSC[CH](N)C(O)=O)c1ccc(F)cc1
CACTVS 3.341	CC(C)N(C(=O)CSC[C@H](N)C(O)=O)c1ccc(F)cc1
OpenEye OEToolkits 1.5.0	CC(C)N(c1ccc(cc1)F)C(=O)CSCC(C(=O)O)N
ACDLabs 10.04	O=C(O)C(N)CSCC(=O)N(c1ccc(F)cc1)C(C)C

Name:

2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(4-FLUORO-PHENYL)-N-ISOPROPYL-ACETAMIDE

ZINC:

ZINC000006762579

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).