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BioLiP Library

PDB CCD ID: 8KS
Number of entries in BioLiP: 14
Chemical formula: C28 H22 O4
InChI: InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m0/s1
InChIKey: NVOKBONTLOAJKA-CQJMVLFOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c2ccccc2)C(=O)Oc3cccc4ccccc34)c5ccccc5
ACDLabs 12.01C3(C(Oc1cccc2ccccc12)=O)C(C(C(=O)O)C3c4ccccc4)c5ccccc5
CACTVS 3.385OC(=O)[CH]1[CH]([CH]([CH]1c2ccccc2)C(=O)Oc3cccc4ccccc34)c5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2C(C(C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]2C([C@@H](C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
Name:(1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid
ChEMBL: CHEMBL4281879
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)(download the PDF file).
  • 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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