Chemical Components in the PDB

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UH2 : Summary

Code

UH2

One-letter code

X

Molecule name

(2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-[2-(1~{H}-benzimidazol-2-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-[4-azanyl-5-[2-(1~{H}-benzimidazol-2-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid

Formula

C24 H25 N7 O5 S

Formal charge

0

Molecular weight

523.564 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#Cc3[nH]c4ccccc4n3)c5c(N)ncnc25)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[nH]c(n2)C#Cc3cn(c4c3c(ncn4)N)C5C(C(C(O5)CSCCC(C(=O)O)N)O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#Cc3[nH]c4ccccc4n3)c5c(N)ncnc25)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)[nH]c(n2)C#Cc3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@@H]([C@H](O5)CSCC[C@@H](C(=O)O)N)O)O

IUPAC InChI

InChI=1S/C24H25N7O5S/c25-13(24(34)35)7-8-37-10-16-19(32)20(33)23(36-16)31-9-12(18-21(26)27-11-28-22(18)31)5-6-17-29-14-3-1-2-4-15(14)30-17/h1-4,9,11,13,16,19-20,23,32-33H,7-8,10,25H2,(H,29,30)(H,34,35)(H2,26,27,28)/t13-,16+,19+,20+,23+/m0/s1

IUPAC InChI key

PYEFDSOFRINBSR-IMYLTZEYSA-N
UH2

wwPDB Information

Atom count

62 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-03

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned