Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WOF : Summary

Code

WOF

One-letter code

X

Molecule name

8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 8-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5-(methylamino)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
OpenEye OEToolkits 2.0.7 (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[4-[8-(methylamino)-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),13,15-hexaen-13-yl]piperazin-1-yl]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Formula

C23 H29 N7 O6 S

Formal charge

0

Molecular weight

531.585 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1OC(C(O)C(O)C1O)N1CCN(CC1)c1nnnc2c1sc1nc(NC)c3CCCCc3c12
SMILES CACTVS 3.385 CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC5)[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)C6C(C(C(C(O6)C(=O)O)O)O)O)sc3n1)CCCC2
Canonical SMILES CACTVS 3.385 CNc1nc2sc3c(nnnc3c2c4CCCCc14)N5CCN(CC5)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1c2c(c3c4c(c(nnn4)N5CCN(CC5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)sc3n1)CCCC2

IUPAC InChI

InChI=1S/C23H29N7O6S/c1-24-19-11-5-3-2-4-10(11)12-13-18(37-21(12)25-19)20(27-28-26-13)29-6-8-30(9-7-29)22-16(33)14(31)15(32)17(36-22)23(34)35/h14-17,22,31-33H,2-9H2,1H3,(H,24,25)(H,34,35)/t14-,15-,16+,17-,22+/m0/s1

IUPAC InChI key

DSFGEPIJIZKUTO-YSVRDODPSA-N
WOF

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-09

Last modified at

2024-07-19

Status

Released

Obsoleted

Not Assigned