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BioLiP

PDB CCD ID: 745
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N2
InChI: InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1
InChIKey: NQRIWXVAIWPBEM-OALUTQOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4)\N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cc(ccc2c1)C3CC3c4ccccc4)N
CACTVS 3.341NC(=N)c1ccc2cc(ccc2c1)[CH]3C[CH]3c4ccccc4
ACDLabs 10.04[N@H]=C(N)c2ccc1cc(ccc1c2)C4CC4c3ccccc3
CACTVS 3.341NC(=N)c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4
Name:TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDINE
DrugBank: DB03476
ZINC: ZINC000006581941
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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