Chemical Components in the PDB

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DTW : Summary

Code

DTW

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium

Formula

C14 H21 N10 O4 S

Formal charge

1

Molecular weight

425.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NNC(=O)CCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)C3C(C(C(O3)CN=[N+]=N)O)O)N
Canonical SMILES CACTVS 3.385 NNC(=O)CCCSc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1nc(c2c(n1)n(c(n2)SCCCC(=O)NN)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N

IUPAC InChI

InChI=1S/C14H20N10O4S/c15-11-8-12(19-5-18-11)24(14(21-8)29-3-1-2-7(25)22-16)13-10(27)9(26)6(28-13)4-20-23-17/h5-6,9-10,13,16,26-27H,1-4H2,(H4,15,17,18,19,20)/p+1/t6-,9-,10-,13-/m1/s1

IUPAC InChI key

PSBUMRASHOCLGO-ZRFIDHNTSA-O
DTW

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-29

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned