BioLiP

PDB

BioLiP

PDB CCD ID:

SQ0

Number of entries in BioLiP:

Chemical formula:

C14 H24 N2 O5

InChI:

InChI=1S/C14H24N2O5/c17-7-4-2-1-3-5-15-11-12(14(20)13(11)19)16-6-9-21-10-8-18/h15-18H,1-10H2

InChIKey:

RJWRZWAPNJTDAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1C(NCCCCCCO)=C(NCCOCCO)C1=O
OpenEye OEToolkits 2.0.7	C(CCCO)CCNC1=C(C(=O)C1=O)NCCOCCO
CACTVS 3.385	OCCCCCCNC1=C(NCCOCCO)C(=O)C1=O

Name:

3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione

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).