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BioLiP

PDB CCD ID: DB0
Number of entries in BioLiP: 0
Chemical formula: C19 H17 N O
InChI: InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3
InChIKey: QLMMOGWZCFQAPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(CC#C)CC1=Cc2ccccc2Oc3c1cccc3
OpenEye OEToolkits 1.5.0C[N@](CC#C)CC1=Cc2ccccc2Oc3c1cccc3
CACTVS 3.341CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13
ACDLabs 10.04C#CCN(C)CC1=Cc3c(Oc2c1cccc2)cccc3
Name:N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE
ChEMBL: CHEMBL1232111
DrugBank: DB12879
ZINC: ZINC000033943510
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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