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BioLiP

PDB CCD ID: 1PQ
Number of entries in BioLiP: 4
Chemical formula: C15 H21 N3 O
InChI: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m0/s1
InChIKey: INDBQLZJXZLFIT-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](CCCN)Nc1cc(cc2c1nccc2)OC
CACTVS 3.370COc1cc(N[C@@H](C)CCCN)c2ncccc2c1
OpenEye OEToolkits 1.7.6CC(CCCN)Nc1cc(cc2c1nccc2)OC
CACTVS 3.370COc1cc(N[CH](C)CCCN)c2ncccc2c1
Name:(4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;
primaquine
ChEMBL: CHEMBL249843
ZINC: ZINC000001530862
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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