BioLiP

PDB

BioLiP

PDB CCD ID:

TNT

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O2

InChI:

InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)

InChIKey:

WTFXJFJYEJZMFO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O(c1ccc(cc1)C(=[N@H])N)CCCOc2ccc(C(=[N@H])N)cc2
OpenEye OEToolkits 1.5.0	c1cc(ccc1C(=N)N)OCCCOc2ccc(cc2)C(=N)N
CACTVS 3.341	NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=N)cc1

Name:

1,3-BIS(AMIDINOPHENOXY)PROPANE

ChEMBL:

CHEMBL23013

DrugBank:

DB13296

ZINC:

ZINC000001665564

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).