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BioLiP

PDB CCD ID: CM3
Number of entries in BioLiP: 1
Chemical formula: C29 H32 F N O4
InChI: InChI=1S/C29H32FNO4/c1-19-26(20-5-9-22(32)10-6-20)29(35-25-14-13-24(33)28(30)27(19)25)21-7-11-23(12-8-21)34-18-17-31-15-3-2-4-16-31/h5-14,19,26,29,32-33H,2-4,15-18H2,1H3/t19-,26+,29-/m0/s1
InChIKey: KOYRLVBQHJNLQX-IFVHXUSFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]1[CH]([CH](Oc2ccc(O)c(F)c12)c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5
OpenEye OEToolkits 1.5.0C[C@@H]1c2c(ccc(c2F)O)O[C@H]([C@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCCC5
CACTVS 3.341C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c3ccc(OCCN4CCCCC4)cc3)c5ccc(O)cc5
OpenEye OEToolkits 1.5.0CC1c2c(ccc(c2F)O)OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCCC5
ACDLabs 10.04Fc5c(O)ccc4OC(c2ccc(OCCN1CCCCC1)cc2)C(c3ccc(O)cc3)C(c45)C
Name:(2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
ChEMBL: CHEMBL180146
ZINC: ZINC000003948747
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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