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BioLiP

PDB CCD ID: 426
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N3 O2
InChI: InChI=1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)
InChIKey: FWTQOPWAMQXIMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2cc(ccc2c1)C(=O)Nc3cccc(c3)OC4CCCC4)\N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cc(ccc2c1)C(=O)Nc3cccc(c3)OC4CCCC4)N
CACTVS 3.341NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3cccc(OC4CCCC4)c3
ACDLabs 10.04O=C(c2cc1ccc(C(=[N@H])N)cc1cc2)Nc4cc(OC3CCCC3)ccc4
Name:6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]-2-NAPHTHAMIDE;
6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
ChEMBL: CHEMBL111575
DrugBank: DB07076
ZINC: ZINC000002047484
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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