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BioLiP

PDB CCD ID: UXH
Number of entries in BioLiP: 4
Chemical formula: C12 H10 Cl N5 O2
InChI: InChI=1S/C12H10ClN5O2/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19)
InChIKey: HWRGTOQGZGTNID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc3c(c1nc(cc2C(=O)N(c(c12)c3N)C)C(=O)N)N
OpenEye OEToolkits 1.7.6CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O
CACTVS 3.370CN1C(=O)c2cc(nc3c(N)c(Cl)c(N)c1c23)C(N)=O
Name:6,8-diamino-7-chloro-1-methyl-2-oxo-1,2-dihydropyrrolo[4,3,2-de]quinoline-4-carboxamide
ChEMBL: CHEMBL1945406
ZINC: ZINC000082151302
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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