Chemical Components in the PDB

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OS5 : Summary

Code

OS5

One-letter code

X

Molecule name

(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-benzyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol
OpenEye OEToolkits 2.0.6 (3~{R},4~{S})-1-[(4-azanyl-5~{H}-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[3-[1-(phenylmethyl)-1,2,3-triazol-4-yl]propylsulfanylmethyl]pyrrolidin-3-ol

Formula

C24 H30 N8 O S

Formal charge

0

Molecular weight

478.613 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC3CN(Cc1cnc2c1ncnc2N)CC3CSCCCc4nnn(c4)Cc5ccccc5
SMILES CACTVS 3.385 Nc1ncnc2c(CN3C[CH](O)[CH](CSCCCc4cn(Cc5ccccc5)nn4)C3)c[nH]c12
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cn2cc(nn2)CCCSCC3CN(CC3O)Cc4c[nH]c5c4ncnc5N
Canonical SMILES CACTVS 3.385 Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCCCc4cn(Cc5ccccc5)nn4)C3)c[nH]c12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cn2cc(nn2)CCCSC[C@H]3CN(C[C@@H]3O)Cc4c[nH]c5c4ncnc5N

IUPAC InChI

InChI=1S/C24H30N8OS/c25-24-23-22(27-16-28-24)18(9-26-23)11-31-12-19(21(33)14-31)15-34-8-4-7-20-13-32(30-29-20)10-17-5-2-1-3-6-17/h1-3,5-6,9,13,16,19,21,26,33H,4,7-8,10-12,14-15H2,(H2,25,27,28)/t19-,21+/m1/s1

IUPAC InChI key

BROXRHKDLDDNBO-CTNGQTDRSA-N
OS5

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-03

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned