Chemical Components in the PDB

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GXF : Summary

Code

GXF

One-letter code

X

Molecule name

5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]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-[3-(4-chlorophenyl)phenyl]guanidine

Formula

C26 H29 Cl N8 O3 S

Formal charge

0

Molecular weight

569.078 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)c1cc(ccc1)NC(=N)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=N)Nc4cccc(c4)c5ccc(Cl)cc5)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)NC(=N)NCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=N)Nc4cccc(c4)c5ccc(Cl)cc5)[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)/Nc4cccc(c4)c5ccc(cc5)Cl

IUPAC InChI

InChI=1S/C26H29ClN8O3S/c27-17-7-5-15(6-8-17)16-3-1-4-18(11-16)34-26(29)30-9-2-10-39-12-19-21(36)22(37)25(38-19)35-14-33-20-23(28)31-13-32-24(20)35/h1,3-8,11,13-14,19,21-22,25,36-37H,2,9-10,12H2,(H2,28,31,32)(H3,29,30,34)/t19-,21-,22-,25-/m1/s1

IUPAC InChI key

CEYIEWVKCKYWPH-PTGPVQHPSA-N
GXF

wwPDB Information

Atom count

68 (39 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

2024-04-12

Status

Released

Obsoleted

Not Assigned