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BioLiP

PDB CCD ID: 2X1
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N5 O
InChI: InChI=1S/C15H17N5O/c16-9-10-2-1-3-13(8-10)20-15(21)19-12-6-4-11(5-7-12)14(17)18/h1-8H,9,16H2,(H3,17,18)(H2,19,20,21)
InChIKey: LNSAAROLFORION-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)Nc2ccc(cc2)C(=N)N)CN
CACTVS 3.385NCc1cccc(NC(=O)Nc2ccc(cc2)C(N)=N)c1
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)NC(=O)Nc2cccc(c2)CN)\N
ACDLabs 12.01O=C(Nc1cc(ccc1)CN)Nc2ccc(C(=[N@H])N)cc2
Name:4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide
ZINC: ZINC000098208341
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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