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BioLiP

PDB CCD ID: WGZ
Number of entries in BioLiP: 1
Chemical formula: C27 H27 F3 N4 O3 S
InChI: InChI=1S/C27H27F3N4O3S/c1-16(19-5-3-4-6-20(19)27(28,29)30)36-23-14-24(38-25(23)26(31)35)34-15-32-21-8-7-18(13-22(21)34)37-17-9-11-33(2)12-10-17/h3-8,13-17H,9-12H2,1-2H3,(H2,31,35)/t16-/m1/s1
InChIKey: SWIVJTVGOIXUKC-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cc(cc4)OC5CCN(CC5)C
CACTVS 3.352C[CH](Oc1cc(sc1C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F
ACDLabs 10.04FC(F)(F)c1ccccc1C(Oc5c(sc(n4cnc3ccc(OC2CCN(C)CC2)cc34)c5)C(=O)N)C
OpenEye OEToolkits 1.6.1C[C@H](c1ccccc1C(F)(F)F)Oc2cc(sc2C(=O)N)n3cnc4c3cc(cc4)OC5CCN(CC5)C
CACTVS 3.352C[C@@H](Oc1cc(sc1C(N)=O)n2cnc3ccc(OC4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F
Name:5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE
ChEMBL: CHEMBL1615278
ZINC: ZINC000059716256
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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