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BioLiP

PDB CCD ID: MMK
Number of entries in BioLiP: 16
Chemical formula: C15 H22 N4 O3
InChI: InChI=1S/C15H22N4O3/c1-4-19(8-7-18(2)3)14(20)11-16-10-13-9-12(15(21)22)5-6-17-13/h5-9,16H,4,10-11H2,1-3H3,(H,21,22)/b8-7+
InChIKey: RTKGUAPXWDCFNW-BQYQJAHWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
CACTVS 3.385CCN(\C=C\N(C)C)C(=O)CNCc1cc(ccn1)C(O)=O
OpenEye OEToolkits 1.7.6CCN(/C=C/N(C)C)C(=O)CNCc1cc(ccn1)C(=O)O
OpenEye OEToolkits 1.7.6CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(=O)O
ACDLabs 12.01O=C(O)c1ccnc(c1)CNCC(=O)N(\C=C\N(C)C)CC
Name:2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid
ZINC: ZINC000263620993
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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