Chemical Components in the PDB

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DV1 : Summary

Code

DV1

One-letter code

X

Molecule name

(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol

Synonyms

Propyleneaminothiazoline

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

Formula

C10 H16 N2 O4 S

Formal charge

0

Molecular weight

260.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH]2SC(=N[CH]2[CH](O)[CH]1O)NCC=C
SMILES OpenEye OEToolkits 1.7.6 C=CCNC1=NC2C(C(C(OC2S1)CO)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@@H](O)[C@@H]1O)NCC=C
Canonical SMILES OpenEye OEToolkits 1.7.6 C=CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O

IUPAC InChI

InChI=1S/C10H16N2O4S/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)16-9(6)17-10/h2,5-9,13-15H,1,3-4H2,(H,11,12)/t5-,6-,7-,8-,9-/m1/s1

IUPAC InChI key

RFYRJQYZBZAHNY-JGKVKWKGSA-N
DV1

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned