BioLiP

PDB

BioLiP

PDB CCD ID:

PQY

Number of entries in BioLiP:

Chemical formula:

C13 H24 N6 O4

InChI:

InChI=1S/C13H24N6O4/c20-12(10-16-22)14-2-6-18-4-1-5-19(9-8-18)7-3-15-13(21)11-17-23/h10-11,22-23H,1-9H2,(H,14,20)(H,15,21)/b16-10+,17-11+

InChIKey:

DFNMYOZHKNITMF-OTYYAQKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O\N=C\C(=O)NCCN1CCCN(CCNC(=O)\C=N\O)CC1
ACDLabs 12.01	N1(CCNC(\C=N\O)=O)CCN(CCNC([C@H]=NO)=O)CCC1
OpenEye OEToolkits 2.0.7	C1CN(CCN(C1)CCNC(=O)C=NO)CCNC(=O)C=NO
OpenEye OEToolkits 2.0.7	C1CN(CCN(C1)CCNC(=O)/C=N/O)CCNC(=O)/C=N/O
CACTVS 3.385	ON=CC(=O)NCCN1CCCN(CCNC(=O)C=NO)CC1

Name:

(2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide]

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).