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BioLiP

PDB CCD ID: 4PV
Number of entries in BioLiP: 1
Chemical formula: C18 H18 F2 N4
InChI: InChI=1S/C18H18F2N4/c1-23-6-8-24(9-7-23)18-14-10-12(19)2-4-15(14)21-16-5-3-13(20)11-17(16)22-18/h2-5,10-11,21H,6-9H2,1H3
InChIKey: PYSIAKZWZJNMNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cc(cc4)F)F
CACTVS 3.385CN1CCN(CC1)C2=Nc3cc(F)ccc3Nc4ccc(F)cc24
ACDLabs 12.01C1CN(CCN1C)C=4c2c(ccc(F)c2)Nc3ccc(F)cc3N=4
Name:2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
ChEMBL: CHEMBL3609328
ZINC: ZINC000263620920
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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