Chemical Components in the PDB

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S3W : Summary

Code

S3W

One-letter code

X

Molecule name

N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide (non-preferred name)
OpenEye OEToolkits 2.0.7 ~{N}'-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-~{N}-[[1-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]butanediamide

Formula

C20 H33 N5 O12

Formal charge

0

Molecular weight

535.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(CNC(CCC(NC1C(C(C(O)C(CO)O1)O)O)=O)=O)cn(n2)CC3C(O)C(C(C(OC)O3)O)O
SMILES CACTVS 3.385 CO[CH]1O[CH](Cn2cc(CNC(=O)CCC(=O)N[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nn2)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 COC1C(C(C(C(O1)Cn2cc(nn2)CNC(=O)CCC(=O)NC3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Cn2cc(nn2)CNC(=O)CCC(=O)N[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C20H33N5O12/c1-35-20-18(34)16(32)13(29)9(37-20)6-25-5-8(23-24-25)4-21-11(27)2-3-12(28)22-19-17(33)15(31)14(30)10(7-26)36-19/h5,9-10,13-20,26,29-34H,2-4,6-7H2,1H3,(H,21,27)(H,22,28)/t9-,10+,13-,14+,15+,16+,17-,18-,19-,20+/m1/s1

IUPAC InChI key

ZVODTTTYSJJUKY-SRYZRXLVSA-N
S3W

wwPDB Information

Atom count

70 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-18

Last modified at

2020-10-23

Status

Released

Obsoleted

Not Assigned