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BioLiP

PDB CCD ID: OGJ
Number of entries in BioLiP: 2
Chemical formula: C28 H28 F N O4
InChI: InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
InChIKey: KJAAPZIFCQQQKX-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C([CH](Oc2ccc(O)cc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
OpenEye OEToolkits 2.0.7CC1=C([C@@H](Oc2c1cc(cc2)O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O
OpenEye OEToolkits 2.0.7CC1=C(C(Oc2c1cc(cc2)O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O
ACDLabs 12.01C4(c2ccc(OCCN1CC(C1)CF)cc2)Oc3ccc(cc3C(=C4c5cccc(c5)O)C)O
CACTVS 3.385CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
Name:(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol
ChEMBL: CHEMBL4447340
DrugBank: DB14934
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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