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BioLiP

PDB CCD ID: C17
Number of entries in BioLiP: 2
Chemical formula: C17 H11 Cl O4
InChI: InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
InChIKey: ZOCADHRNWNJARU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2C=O)c3
CACTVS 3.341Clc1cccc(COc2ccc3c(OC(=O)C=C3C=O)c2)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)COc2ccc3c(c2)OC(=O)C=C3C=O
Name:7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE
ChEMBL: CHEMBL239508
DrugBank: DB07512
ZINC: ZINC000014970152
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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