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BioLiP Library

PDB CCD ID: 9CX
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-/m0/s1
InChIKey: WOMKDMUZNBFXKG-BIMULSAOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O
OpenEye OEToolkits 2.0.6C[C@H]1CCC[C@@H](O1)C[C@@H]2Cc3cc(cc(c3C(=O)O2)O)O
ACDLabs 12.01C1(=O)OC(Cc2c1c(cc(c2)O)O)CC3CCCC(O3)C
CACTVS 3.385C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
CACTVS 3.385C[C@H]1CCC[C@H](C[C@@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
Name:(3S)-6,8-dihydroxy-3-{[(2R,6S)-6-methyloxan-2-yl]methyl}-3,4-dihydro-1H-2-benzopyran-1-one
ChEMBL: CHEMBL4206602
ZINC: ZINC000005751964
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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