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BioLiP

PDB CCD ID: G9H
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N4 O
InChI: InChI=1S/C13H16N4O/c1-16(2)8-11-15-10-5-3-4-9-12(10)17(11)7-6-14-13(9)18/h3-5H,6-8H2,1-2H3,(H,14,18)
InChIKey: QRQMULXVGGGLGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CN(C)Cc1nc2cccc3C(=O)NCCn1c23
OpenEye OEToolkits 1.7.0CN(C)Cc1nc2cccc3c2n1CCNC3=O
Name:2-[(dimethylamino)methyl]-5,6-dihydroimidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one;
1-Dimethylaminomethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
ZINC: ZINC000013858429
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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