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BioLiP

PDB CCD ID: X84
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N5 O4
InChI: InChI=1S/C16H19N5O4/c17-16(23)12-7-15(21(24)25)14(19-5-2-6-22)8-13(12)20-10-11-3-1-4-18-9-11/h1,3-4,7-9,19-20,22H,2,5-6,10H2,(H2,17,23)
InChIKey: IFKSVNMHRIABRM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)c1cc(c(NCCCO)cc1NCc2cccnc2)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c2c(NCCCO)cc(NCc1cccnc1)c(C(=O)N)c2
OpenEye OEToolkits 1.7.0c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCO
Name:4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
ZINC: ZINC000095920786
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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