BioLiP

PDB

BioLiP

PDB CCD ID:

PET

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O3

InChI:

InChI=1S/C18H22N4O3/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)

InChIKey:

RUGJWTYDBUIXNX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O(c1ccc(cc1)C(=[N@H])N)CCOCCOc2ccc(C(=[N@H])N)cc2
CACTVS 3.341	NC(=N)c1ccc(OCCOCCOc2ccc(cc2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc(cc1)OCCOCCOc2ccc(cc2)C(=N)N)N
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1ccc(cc1)OCCOCCOc2ccc(cc2)C(=N)N)/N

Name:

1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE

ChEMBL:

CHEMBL1088659

ZINC:

ZINC000003606350

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).