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BioLiP Library

PDB CCD ID: C18
Number of entries in BioLiP: 2
Chemical formula: C18 H16 Cl N O3
InChI: InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
InChIKey: JMGUSOLCNQVZCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNCC1=CC(=O)Oc2c1ccc(c2)OCc3cccc(c3)Cl
CACTVS 3.341CNCC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12
ACDLabs 10.04Clc1cccc(c1)COc3ccc2c(OC(=O)C=C2CNC)c3
Name:7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE
ChEMBL: CHEMBL239507
DrugBank: DB07513
ZINC: ZINC000014970149
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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