BioLiP

PDB

BioLiP

PDB CCD ID:

V3X

Number of entries in BioLiP:

Chemical formula:

C16 H21 F N2 O2 S

InChI:

InChI=1S/C16H21FN2O2S/c1-9(2)15(22)16(21)19-11(8-20)6-10-7-18-13-5-3-4-12(17)14(10)13/h3-5,7,9,11,15,18,20,22H,6,8H2,1-2H3,(H,19,21)/t11-,15-/m0/s1

InChIKey:

KKPTZRIROSBPNX-NHYWBVRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](S)C(=O)N[CH](CO)Cc1c[nH]c2cccc(F)c12
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1c(ccc2)F)CO)S
CACTVS 3.385	CC(C)[C@H](S)C(=O)N[C@H](CO)Cc1c[nH]c2cccc(F)c12
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)NC(Cc1c[nH]c2c1c(ccc2)F)CO)S

Name:

(2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide

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).