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BioLiP

PDB CCD ID: OJ3
Number of entries in BioLiP: 1
Chemical formula: C26 H26 F N O3
InChI: InChI=1S/C26H26FNO3/c1-26(31,13-5-8-18-6-3-2-4-7-18)23-15-19(10-12-24(23)29)25(30)28-16-20-9-11-22(27)14-21(20)17-28/h2-4,6-7,9-12,14-15,29,31H,5,8,13,16-17H2,1H3/t26-/m0/s1
InChIKey: CRJBRLBNXARYEQ-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@](CCCc1ccccc1)(c2cc(ccc2O)C(=O)N3Cc4ccc(cc4C3)F)O
CACTVS 3.385C[C@](O)(CCCc1ccccc1)c2cc(ccc2O)C(=O)N3Cc4ccc(F)cc4C3
ACDLabs 12.01CC(O)(CCCc1ccccc1)c1cc(ccc1O)C(=O)N1Cc2ccc(F)cc2C1
OpenEye OEToolkits 2.0.7CC(CCCc1ccccc1)(c2cc(ccc2O)C(=O)N3Cc4ccc(cc4C3)F)O
CACTVS 3.385C[C](O)(CCCc1ccccc1)c2cc(ccc2O)C(=O)N3Cc4ccc(F)cc4C3
Name:(5-fluoro-1,3-dihydro-2H-isoindol-2-yl){4-hydroxy-3-[(2S)-2-hydroxy-5-phenylpentan-2-yl]phenyl}methanone
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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