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BioLiP

PDB CCD ID: 2S9
Number of entries in BioLiP: 1
Chemical formula: C27 H33 F N2 O2
InChI: InChI=1S/C27H33FN2O2/c28-25-8-3-7-24(19-25)27(31,22-5-1-2-6-22)23-13-16-30(17-14-23)15-4-18-32-26-11-9-21(20-29)10-12-26/h3,7-12,19,22-23,31H,1-2,4-6,13-18H2/t27-/m1/s1
InChIKey: FTSMDZBUBLYVKI-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
CACTVS 3.385O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4
ACDLabs 12.01Fc1cccc(c1)C(O)(C3CCN(CCCOc2ccc(C#N)cc2)CC3)C4CCCC4
CACTVS 3.385O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4cccc(F)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)[C@@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O
Name:4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile
ZINC: ZINC000098208257
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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