Chemical Components in the PDB

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DVS : Summary

Code

DVS

One-letter code

X

Molecule name

5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-S-[3-(N'-benzylcarbamimidamido)propyl]-5'-thioadenosine
OpenEye OEToolkits 2.0.7 1-[3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]propyl]-3-(phenylmethyl)guanidine

Formula

C21 H28 N8 O3 S

Formal charge

0

Molecular weight

472.564 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=C(NCc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)NCc4ccccc4)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=N)NCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)NCc4ccccc4)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/NCCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)\NCc4ccccc4

IUPAC InChI

InChI=1S/C21H28N8O3S/c22-18-15-19(27-11-26-18)29(12-28-15)20-17(31)16(30)14(32-20)10-33-8-4-7-24-21(23)25-9-13-5-2-1-3-6-13/h1-3,5-6,11-12,14,16-17,20,30-31H,4,7-10H2,(H2,22,26,27)(H3,23,24,25)/t14-,16-,17-,20-/m1/s1

IUPAC InChI key

LTPOXWXTHQVJKG-WVSUBDOOSA-N
DVS

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-26

Last modified at

2023-05-05

Status

Released

Obsoleted

Not Assigned