BioLiP

PDB

BioLiP

PDB CCD ID:

AZ3

Number of entries in BioLiP:

Chemical formula:

C21 H28 N4 O2

InChI:

InChI=1S/C21H28N4O2/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13H,1-5,14-15H2,(H3,22,23)(H3,24,25)

InChIKey:

IUJKKCRARYRWFG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(=N)N)OCCCCCCCOc2ccc(cc2)C(=N)N
ACDLabs 12.01	O(c1ccc(cc1)C(=[N@H])N)CCCCCCCOc2ccc(C(=[N@H])N)cc2
OpenEye OEToolkits 1.7.6	[H]/N=C(/N)\c1ccc(cc1)OCCCCCCCOc2ccc(cc2)/C(=N\[H])/N
CACTVS 3.370	NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(N)=N)cc1

Name:

4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide

ChEMBL:

CHEMBL2206238

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).