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BioLiP

PDB CCD ID: AFI
Number of entries in BioLiP: 2
Chemical formula: C22 H19 Cl O3
InChI: InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/t13-
InChIKey: HKIDMHSZRQSXJE-RNMGOYHCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=C(C(=C3CCC(CC3)c4ccc(cc4)Cl)C2=O)O)O
CACTVS 3.341OC1=C(O)[C](=[C@@]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc14
CACTVS 3.341OC1=C(O)[C](=[C]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc14
ACDLabs 10.04O=C3c4ccccc4C(O)=C(O)\C3=C2/CCC(c1ccc(Cl)cc1)CC2
Name:2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2H)-NAPHTHALENONE
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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