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BioLiP

PDB CCD ID: L9L
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CC(CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F
CACTVS 3.370N[C@H](CNc1sc(cn1)c2ccc3NC(=O)Cc3c2)Cc4ccc(cc4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)CC(N)CNc2ncc(s2)c4ccc3NC(=O)Cc3c4
OpenEye OEToolkits 1.7.0c1cc(ccc1C[C@@H](CNc2ncc(s2)c3ccc4c(c3)CC(=O)N4)N)C(F)(F)F
CACTVS 3.370N[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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