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BioLiP

PDB CCD ID: NIU
Number of entries in BioLiP: 2
Chemical formula: C19 H22 O3
InChI: InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
InChIKey: YKJXQZGJGDTEOC-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O
CACTVS 3.341CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O
ACDLabs 10.04O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCC3
OpenEye OEToolkits 1.5.0CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O
CACTVS 3.341CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O
Name:6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE
DrugBank: DB08274
ZINC: ZINC000013741430
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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