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BioLiP

PDB CCD ID: 1U9
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N2 O
InChI: InChI=1S/C21H20N2O/c22-21(23)20-9-8-18-13-17(6-7-19(18)14-20)5-4-15-2-1-3-16(12-15)10-11-24/h1-9,12-14,24H,10-11H2,(H3,22,23)/b5-4+
InChIKey: RRGBOWXXLBROIW-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C=Cc2ccc3cc(ccc3c2)C(=N)N)CCO
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc2cc(ccc2c1)/C=C/c3cccc(c3)CCO)\N
CACTVS 3.370NC(=N)c1ccc2cc(/C=C/c3cccc(CCO)c3)ccc2c1
CACTVS 3.370NC(=N)c1ccc2cc(C=Cc3cccc(CCO)c3)ccc2c1
ACDLabs 12.01OCCc1cccc(c1)\C=C\c3cc2ccc(C(=[N@H])N)cc2cc3
Name:6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide
ChEMBL: CHEMBL551628
ZINC: ZINC000043059280
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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