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BioLiP

PDB CCD ID: GEI
Number of entries in BioLiP: 1
Chemical formula: C34 H43 F N2 O4
InChI: InChI=1S/C34H43FN2O4/c1-22-28(25-10-14-27(15-11-25)40-21-16-24-8-12-26(35)13-9-24)30(37-19-17-34(6,7)18-20-37)29(23(2)36-22)31(32(38)39)41-33(3,4)5/h8-15,31H,16-21H2,1-7H3,(H,38,39)/t31-/m0/s1
InChIKey: LISBHANFFRGXOI-HKBQPEDESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)C)C(C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)c3ccc(cc3)OCCc4ccc(cc4)F
CACTVS 3.385Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(c(n1)C)[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)c3ccc(cc3)OCCc4ccc(cc4)F
CACTVS 3.385Cc1nc(C)c(c2ccc(OCCc3ccc(F)cc3)cc2)c(N4CCC(C)(C)CC4)c1[CH](OC(C)(C)C)C(O)=O
ACDLabs 12.01Fc1ccc(cc1)CCOc1ccc(cc1)c1c(c(c(C)nc1C)C(OC(C)(C)C)C(=O)O)N1CCC(C)(C)CC1
Name:(2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid
ChEMBL: CHEMBL5093378
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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