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BioLiP

PDB CCD ID: 465
Number of entries in BioLiP: 4
Chemical formula: C13 H10 Cl N5 O2
InChI: InChI=1S/C13H10ClN5O2/c1-17-10-7(14)8(15)11-6-4(13(21)19(11)2)3-5(12(16)20)18-9(6)10/h3H,1,15H2,2H3,(H2,16,20)
InChIKey: IRLASAQBVTZKMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3c(\N=C)c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N
OpenEye OEToolkits 1.7.6CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O
CACTVS 3.370CN1C(=O)c2cc(nc3c(N=C)c(Cl)c(N)c1c23)C(N)=O
Name:8-amino-7-chloro-1-methyl-6-(methylideneamino)-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
ZINC: ZINC000095921278
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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