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BioLiP

PDB CCD ID: 9UP
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N3 O2
InChI: InChI=1S/C13H13N3O2/c1-18-13(17)16-11-4-2-3-8-5-6-9(12(14)15)7-10(8)11/h2-7H,1H3,(H3,14,15)(H,16,17)
InChIKey: QRWVPIXNCDJOGY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)Nc1cccc2ccc(cc12)C(N)=N
ACDLabs 12.01O=C(OC)Nc2cccc1ccc(cc12)C(=[N@H])N
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2cccc(c2c1)NC(=O)OC)/N
OpenEye OEToolkits 1.7.6COC(=O)Nc1cccc2c1cc(cc2)C(=N)N
Name:methyl (7-carbamimidoylnaphthalen-1-yl)carbamate
ChEMBL: CHEMBL555026
ZINC: ZINC000042966193
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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