Chemical Components in the PDB

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DB5 : Summary

Code

DB5

One-letter code

X

Molecule name

[(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate

Formula

C9 H13 N3 O3

Formal charge

0

Molecular weight

211.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)O[CH]1CCCCCc2[nH]nnc12
SMILES OpenEye OEToolkits 2.0.6 C1CCc2c(nn[nH]2)C(CC1)OC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)O[C@H]1CCCCCc2[nH]nnc12
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCc2c(nn[nH]2)[C@H](CC1)OC(=O)O

IUPAC InChI

InChI=1S/C9H13N3O3/c13-9(14)15-7-5-3-1-2-4-6-8(7)11-12-10-6/h7H,1-5H2,(H,13,14)(H,10,11,12)/t7-/m0/s1

IUPAC InChI key

ZBJGIWFCJONVKZ-ZETCQYMHSA-N
DB5

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-11

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned