BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZM

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	O=C(Oc1ccc(cc1)NC(=N)N)c1ccc(NC(=N)N)cc1
OpenEye OEToolkits 2.0.7	c1cc(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 3.385	NC(=N)Nc1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1

Name:

4-carbamimidamidophenyl 4-carbamimidamidobenzoate

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).