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BioLiP

PDB CCD ID: 239
Number of entries in BioLiP: 2
Chemical formula: C19 H18 N4 O
InChI: InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)
InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(Nc1ccc(cc1)CN)c3cc2ccc(C(=[N@H])N)cc2cc3
CACTVS 3.341NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cc(ccc2c1)C(=O)Nc3ccc(cc3)CN)N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2cc(ccc2c1)C(=O)Nc3ccc(cc3)CN)\N
Name:6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-NAPHTHAMIDE;
6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
ChEMBL: CHEMBL324168
DrugBank: DB02398
ZINC: ZINC000002047485
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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