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BioLiP

PDB CCD ID: 709
Number of entries in BioLiP: 1
Chemical formula: C19 H17 N3 O2
InChI: InChI=1S/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)
InChIKey: NNGZRCYXFBHMRM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1c(O)cccc1C(=O)Nc2cccc3ccc(cc23)C(N)=N
ACDLabs 10.04O=C(c1cccc(O)c1C)Nc3c2cc(C(=[N@H])N)ccc2ccc3
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cccc(c2c1)NC(=O)c3cccc(c3C)O)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2cccc(c2c1)NC(=O)c3cccc(c3C)O)/N
Name:N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE;
N-{7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}-3-HYDROXY-2-METHYLBENZAMIDE
DrugBank: DB07212
ZINC: ZINC000038189525

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)(download the PDF file).
  • 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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