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BioLiP

PDB CCD ID: C57
Number of entries in BioLiP: 4
Chemical formula: C17 H26 N4 O4
InChI: InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m0/s1
InChIKey: AFNPLUMDSLEAPD-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN1CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)[O-]
CACTVS 3.385CCN1CCC[CH]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2
CACTVS 3.385CCN1CCC[C@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CCN1CCCC1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)[O-]
Name:4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
ZINC: ZINC000004859582
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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