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Summary Geometry Related PDB entries

V4J

Summary

Name:	2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
Formula:	C18 H32 N2 O5 S
Formal charge:	0
Formula weight:	388.522 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(4R)-4-hydroxyhexyl]oxy}ethyl 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
OpenEye OEToolkits	2.0.7	2-[(4~{R})-4-oxidanylhexoxy]ethyl 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCC(OCCOCCCC(CC)O)=O)CC1C2C(CS1)NC(N2)=O
InChI	InChI	1.03	InChI=1S/C18H32N2O5S/c1-2-13(21)6-5-9-24-10-11-25-16(22)8-4-3-7-15-17-14(12-26-15)19-18(23)20-17/h13-15,17,21H,2-12H2,1H3,(H2,19,20,23)/t13-,14+,15+,17+/m1/s1
InChIKey	InChI	1.03	XPLYDBRQTYFSEO-AESZEHBQSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](O)CCCOCCOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
SMILES	CACTVS	3.385	CC[CH](O)CCCOCCOC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](CCCOCCOC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(CCCOCCOC(=O)CCCCC1C2C(CS1)NC(=O)N2)O

221051

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