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BioLiP

PDB CCD ID: G44
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N4 O
InChI: InChI=1S/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25)
InChIKey: MBJYEMUMDMGQQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)CNc2cc(ccn2)C(=O)c3cccc(c3)C)/N
ACDLabs 10.04O=C(c2ccnc(NCc1ccc(C(=[N@H])N)cc1)c2)c3cccc(c3)C
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)CNc2cc(ccn2)C(=O)c3cccc(c3)C)N
CACTVS 3.341Cc1cccc(c1)C(=O)c2ccnc(NCc3ccc(cc3)C(N)=N)c2
Name:4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE
DrugBank: DB07809
ZINC: ZINC000013165430
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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