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BioLiP

PDB CCD ID: WTT
Number of entries in BioLiP: 2
Chemical formula: C30 H28 F3 N3 O4
InChI: InChI=1S/C30H28F3N3O4/c31-30(32,33)40-25-12-3-20(4-13-25)16-34-29(39)26-18-36-17-24(11-14-27(36)35-26)23-9-7-22(8-10-23)21-5-1-19(2-6-21)15-28(37)38/h3-4,7-14,17-19,21H,1-2,5-6,15-16H2,(H,34,39)(H,37,38)/t19-,21-
InChIKey: KFGSQOIWOCDWAS-XUTJKUGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CNC(=O)c2cn3cc(ccc3n2)c4ccc(cc4)C5CCC(CC5)CC(=O)O)OC(F)(F)F
CACTVS 3.385OC(=O)C[C@H]1CC[C@@H](CC1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc(OC(F)(F)F)cc5
ACDLabs 12.01O=C(O)CC1CCC(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1ccc(OC(F)(F)F)cc1
CACTVS 3.385OC(=O)C[CH]1CC[CH](CC1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc(OC(F)(F)F)cc5
Name:[(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
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).
  • 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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