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BioLiP

PDB CCD ID: WRS
Number of entries in BioLiP: 0
Chemical formula: C19 H18 O4
InChI: InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1
InChIKey: ZUJMMGHIYSAEOU-DOMZBBRYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(c1ccccc1)C2=C(c3ccccc3OC2=O)O)O
CACTVS 3.341C[C@@H](O)C[C@@H](c1ccccc1)C2=C(O)c3ccccc3OC2=O
CACTVS 3.341C[CH](O)C[CH](c1ccccc1)C2=C(O)c3ccccc3OC2=O
OpenEye OEToolkits 1.5.0C[C@H](C[C@@H](c1ccccc1)C2=C(c3ccccc3OC2=O)O)O
ACDLabs 10.04O=C2Oc1ccccc1C(O)=C2C(c3ccccc3)CC(O)C
Name:4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE;
WARFARIN S-(-)
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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