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BioLiP

PDB CCD ID: NSC
Number of entries in BioLiP: 4
Chemical formula: C21 H20 N6 O
InChI: InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
InChIKey: HOUSDILKOJMENG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
ACDLabs 12.01c2c1c(N)cc(C)nc1ccc2NC(=O)Nc4cc3c(N)cc(C)nc3cc4
OpenEye OEToolkits 1.7.6Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)N
Name:N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
ChEMBL: CHEMBL87223
DrugBank: DB04452
ZINC: ZINC000022910880
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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