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BioLiP

PDB CCD ID: 7H7
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N6
InChI: InChI=1S/C21H24N6/c1-14(19(26(3)4)16-10-6-5-7-11-16)22-20-17-12-8-9-13-18(17)21-24-23-15(2)27(21)25-20/h5-14,19H,1-4H3,(H,22,25)/t14-,19+/m0/s1
InChIKey: MSFPLTWUFWOKBX-IFXJQAMLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1nn2c(C)nnc2c3ccccc13)[CH](N(C)C)c4ccccc4
OpenEye OEToolkits 2.0.6Cc1nnc2n1nc(c3c2cccc3)NC(C)C(c4ccccc4)N(C)C
ACDLabs 12.01CN(C)C(c1ccccc1)C(C)Nc2nn4c(c3c2cccc3)nnc4C
CACTVS 3.385C[C@H](Nc1nn2c(C)nnc2c3ccccc13)[C@@H](N(C)C)c4ccccc4
OpenEye OEToolkits 2.0.6Cc1nnc2n1nc(c3c2cccc3)N[C@@H](C)[C@H](c4ccccc4)N(C)C
Name:(1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine
ChEMBL: CHEMBL4570969
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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