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Summary Geometry Related PDB entries

PQY

Summary

Name:	(2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide]
Formula:	C13 H24 N6 O4
Formal charge:	0
Formula weight:	328.367 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide]
OpenEye OEToolkits	2.0.7	(2~{E})-2-hydroxyimino-~{N}-[2-[4-[2-[[(2~{E})-2-hydroxyiminoethanoyl]amino]ethyl]-1,4-diazepan-1-yl]ethyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCNC(\C=N\O)=O)CCN(CCNC([C@H]=NO)=O)CCC1
InChI	InChI	1.03	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	InChI	1.03	DFNMYOZHKNITMF-OTYYAQKOSA-N
SMILES_CANONICAL	CACTVS	3.385	O\N=C\C(=O)NCCN1CCCN(CCNC(=O)\C=N\O)CC1
SMILES	CACTVS	3.385	ON=CC(=O)NCCN1CCCN(CCNC(=O)C=NO)CC1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CN(CCN(C1)CCNC(=O)/C=N/O)CCNC(=O)/C=N/O
SMILES	OpenEye OEToolkits	2.0.7	C1CN(CCN(C1)CCNC(=O)C=NO)CCNC(=O)C=NO

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