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BioLiP

PDB CCD ID: 3B3
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N4 O3
InChI: InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1
InChIKey: MBZPCTWLFNYBND-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC[CH](O)CNc1ccc(c2cccnc12)[N+]([O-])=O
CACTVS 3.341NC[C@H](O)CNc1ccc(c2cccnc12)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc2c(ccc(c2nc1)NCC(CN)O)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0c1cc2c(ccc(c2nc1)NC[C@H](CN)O)[N+](=O)[O-]
ACDLabs 10.04[O-][N+](=O)c1ccc(NCC(O)CN)c2ncccc12
Name:(2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL
DrugBank: DB07037
ZINC: ZINC000004046654
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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