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BioLiP

PDB CCD ID: 539
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Cl2 N4
InChI: InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
InChIKey: ABGOSOMRWSYAOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cnccc1c2c3cc(c(cc3c(nn2)NC4CCCC4)Cl)Cl
CACTVS 3.385Clc1cc2c(NC3CCCC3)nnc(c4ccncc4)c2cc1Cl
ACDLabs 12.01c3c2c(NC1CCCC1)nnc(c2cc(c3Cl)Cl)c4ccncc4
Name:6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
ChEMBL: CHEMBL4521971
ZINC: ZINC000521836458
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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