ZOF

6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid

Created:	2014-10-16
Last modified:	2015-01-21

Find Related PDB Entry
2 entries where ZOF is found as a standalone ligand1 entries where ZOF is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	0

2D diagram of ZOF

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
Systematic Name (OpenEye OEToolkits)	6-[5-[(3aS,4S,6aR)-2-azanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
Formula	C₁₆ H₂₈ N₄ O₃ S
Molecular Weight	356.484
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCCCCNC(=O)CCCCC1SCC2NC(=[N@H])NC12
SMILES	CACTVS	3.385	OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12
SMILES	OpenEye OEToolkits	1.7.6	C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=N)N2
Canonical SMILES	CACTVS	3.385	OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C/1\N[C@H]2CS[C@H]([C@H]2N1)CCCCC(=O)NCCCCCC(=O)O
InChI	InChI	1.03	InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11-,12-,15-/m0/s1
InChIKey	InChI	1.03	IAJKFHSLWUNBII-HUBLWGQQSA-N

Related Resource References

Resource Name	Reference
PubChem	78324026

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.