Chemical Components in the PDB

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GV3 : Summary

Code

GV3

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-S-[3-(N'-phenylcarbamimidamido)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-phenyl-guanidine

Formula

C20 H26 N8 O3 S

Formal charge

0

Molecular weight

458.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=C(Nc1ccccc1)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)Nc4ccccc4)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=N)NCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4ccccc4)[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)/Nc4ccccc4

IUPAC InChI

InChI=1S/C20H26N8O3S/c21-17-14-18(25-10-24-17)28(11-26-14)19-16(30)15(29)13(31-19)9-32-8-4-7-23-20(22)27-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,29-30H,4,7-9H2,(H2,21,24,25)(H3,22,23,27)/t13-,15-,16-,19-/m1/s1

IUPAC InChI key

PAOYFGCZLHEXFB-NVQRDWNXSA-N
GV3

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-01

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned