BioLiP

PDB

BioLiP

PDB CCD ID:

L9L

Number of entries in BioLiP:

Chemical formula:

C21 H19 F3 N4 O S

InChI:

InChI=1S/C21H19F3N4OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-26-20-27-11-18(30-20)13-3-6-17-14(8-13)9-19(29)28-17/h1-6,8,11,16H,7,9-10,25H2,(H,26,27)(H,28,29)/t16-/m0/s1

InChIKey:

XPPKIHZJFAAJLB-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(ccc1CC(CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F
CACTVS 3.370	N[C@H](CNc1sc(cn1)c2ccc3NC(=O)Cc3c2)Cc4ccc(cc4)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)CC(N)CNc2ncc(s2)c4ccc3NC(=O)Cc3c4
OpenEye OEToolkits 1.7.0	c1cc(ccc1C[C@@H](CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F
CACTVS 3.370	N[CH](CNc1sc(cn1)c2ccc3NC(=O)Cc3c2)Cc4ccc(cc4)C(F)(F)F

Name:

5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one

ChEMBL:

CHEMBL1081831

ZINC:

ZINC000049035433

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).