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BioLiP Library

PDB CCD ID: A1AZM
Number of entries in BioLiP: 0
Chemical formula: C15 H16 N6 O2
InChI: InChI=1S/C15H16N6O2/c16-14(17)20-10-3-1-9(2-4-10)13(22)23-12-7-5-11(6-8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)
InChIKey: JXJBQAMLLCEHTI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Oc1ccc(cc1)NC(=N)N)c1ccc(NC(=N)N)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)Oc2ccc(cc2)NC(=N)N)NC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/Nc1ccc(cc1)C(=O)Oc2ccc(cc2)N/C(=N\[H])/N
CACTVS 3.385NC(=N)Nc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1
Name:4-carbamimidamidophenyl 4-carbamimidamidobenzoate
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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