Chemical Components in the PDB

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3QB : Summary

Code

3QB

One-letter code

X

Molecule name

LINCOMYCIN

Synonyms

methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside
OpenEye OEToolkits 1.9.2 (2S,4R)-1-methyl-N-[(1R,2R)-1-[(2R,3R,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propyl]-4-propyl-pyrrolidine-2-carboxamide

Formula

C18 H34 N2 O6 S

Formal charge

0

Molecular weight

406.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C1OC(SC)C(O)C(O)C1O)C(O)C)C2N(C)CC(CCC)C2
SMILES CACTVS 3.385 CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)O)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.9.2 CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O
Canonical SMILES CACTVS 3.385 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O

IUPAC InChI

InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1

IUPAC InChI key

OJMMVQQUTAEWLP-KIDUDLJLSA-N
3QB

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned