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BioLiP

PDB CCD ID: 9CU
Number of entries in BioLiP: 2
Chemical formula: C16 H20 O5
InChI: InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12-,13-/m1/s1
InChIKey: WOMKDMUZNBFXKG-OASPWFOLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O
CACTVS 3.385C[C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
ACDLabs 12.01CC3CCCC(CC1Cc2c(C(O1)=O)c(cc(c2)O)O)O3
CACTVS 3.385C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
OpenEye OEToolkits 2.0.6C[C@@H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
Name:(3R)-6,8-dihydroxy-3-{[(2R,6R)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
ChEMBL: CHEMBL4211492
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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