VHI

5-{(3aS,4S,6aR)-1-[(benzyloxy)carbonyl]-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoic acid

Created:	2011-09-09
Last modified:	2011-09-09

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1 entries where VHI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	3
Bond Count	50
Aromatic Bond Count	6

2D diagram of VHI

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Chemical Component Summary
Name	5-{(3aS,4S,6aR)-1-[(benzyloxy)carbonyl]-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoic acid
Systematic Name (OpenEye OEToolkits)	5-[(3aR,6S,6aS)-2-oxidanylidene-3-phenylmethoxycarbonyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid
Formula	C₁₈ H₂₂ N₂ O₅ S
Molecular Weight	378.443
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCCCC2SCC3N(C(=O)OCc1ccccc1)C(=O)NC23
SMILES	CACTVS	3.370	OC(=O)CCCC[CH]1SC[CH]2[CH]1NC(=O)N2C(=O)OCc3ccccc3
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)COC(=O)N2C3CSC(C3NC2=O)CCCCC(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OCc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc(cc1)COC(=O)N2[C@H]3CS[C@H]([C@H]3NC2=O)CCCCC(=O)O
InChI	InChI	1.03	InChI=1S/C18H22N2O5S/c21-15(22)9-5-4-8-14-16-13(11-26-14)20(17(23)19-16)18(24)25-10-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,19,23)(H,21,22)/t13-,14-,16-/m0/s1
InChIKey	InChI	1.03	BWNGWJMPVBQLHD-DZKIICNBSA-N

Related Resource References

Resource Name	Reference
PubChem	54751694

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