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BioLiP

PDB CCD ID: 7OS
Number of entries in BioLiP: 1
Chemical formula: C30 H35 F4 N O4
InChI: InChI=1S/C30H35F4NO4/c1-17(29(36)37)28(21-4-5-21)22-6-3-19-7-9-25(38-27(19)15-22)20-11-13-35(14-12-20)18(2)24-16-23(31)8-10-26(24)39-30(32,33)34/h3,6,8,10,15-18,20-21,25,28H,4-5,7,9,11-14H2,1-2H3,(H,36,37)/t17-,18-,25+,28-/m0/s1
InChIKey: ADYYYLTWZYYGNX-LJYIQKJHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)C3CCc4ccc(cc4O3)C(C5CC5)C(C)C(=O)O
ACDLabs 12.01O(c5c(C(C)N4CCC(C3Oc2cc(C(C(C)C(O)=O)C1CC1)ccc2CC3)CC4)cc(cc5)F)C(F)(F)F
CACTVS 3.385C[CH]([CH](C1CC1)c2ccc3CC[CH](Oc3c2)C4CCN(CC4)[CH](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O
CACTVS 3.385C[C@@H]([C@@H](C1CC1)c2ccc3CC[C@@H](Oc3c2)C4CCN(CC4)[C@@H](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)[C@H]3CCc4ccc(cc4O3)[C@H](C5CC5)[C@H](C)C(=O)O
Name:(2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic 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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