Chemical Components in the PDB

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QSG : Summary

Code

QSG

One-letter code

X

Molecule name

(2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)
OpenEye OEToolkits 2.0.7 (2~{R},3~{R})-~{N}-[[1-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-[4-[[[(2~{R},3~{R})-4-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-2,3-bis(oxidanyl)-4-oxidanylidene-butanoyl]amino]methyl]-1,2,3-triazol-1-yl]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-yl]-1,2,3-triazol-4-yl]methyl]-~{N}'-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,3-bis(oxidanyl)butanediamide

Formula

C32 H48 N10 O20

Formal charge

0

Molecular weight

892.779 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(Cc5nnn(C4C3C(C(n2nnc(CNC(C(C(C(NC1C(C(C(C(CO)O1)O)O)O)=O)O)O)=O)c2)CO3)OC4)c5)C(C(C(C(NC6C(C(C(C(CO)O6)O)O)O)=O)O)O)=O
SMILES CACTVS 3.385 OC[CH]1O[CH](NC(=O)[CH](O)[CH](O)C(=O)NCc2cn(nn2)[CH]3CO[CH]4[CH](CO[CH]34)n5cc(CNC(=O)[CH](O)[CH](O)C(=O)N[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn5)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 c1c(nnn1C2COC3C2OCC3n4cc(nn4)CNC(=O)C(C(C(=O)NC5C(C(C(C(O5)CO)O)O)O)O)O)CNC(=O)C(C(C(=O)NC6C(C(C(C(O6)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)NCc2cn(nn2)[C@H]3CO[C@@H]4[C@H](CO[C@H]34)n5cc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@H]6O)nn5)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(nnn1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n4cc(nn4)CNC(=O)[C@@H]([C@H](C(=O)N[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)CNC(=O)[C@@H]([C@H](C(=O)N[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C32H48N10O20/c43-5-13-15(45)17(47)23(53)31(61-13)35-29(57)21(51)19(49)27(55)33-1-9-3-41(39-37-9)11-7-59-26-12(8-60-25(11)26)42-4-10(38-40-42)2-34-28(56)20(50)22(52)30(58)36-32-24(54)18(48)16(46)14(6-44)62-32/h3-4,11-26,31-32,43-54H,1-2,5-8H2,(H,33,55)(H,34,56)(H,35,57)(H,36,58)/t11-,12-,13+,14+,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,31+,32+/m0/s1

IUPAC InChI key

JJYDUQGILJLGLW-XRTDXAHQSA-N
QSG

wwPDB Information

Atom count

110 (62 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-16

Last modified at

2020-10-23

Status

Released

Obsoleted

Not Assigned