Chemical Components in the PDB

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LIV : Summary

Code

LIV

One-letter code

X

Molecule name

(2R,3S,4S,5S,6R)-2-((2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3S,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R ,5S,6R)-3-AMINO-5-HYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-4-HYDROXY-2-(HYDROXYMET HYL)-TETRAHYDROFURAN-3-YLOXY)-4-HYDROXY-TETRAHYDRO-2H-PYRAN-3-YLOXY)-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-3,4,5-TRIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside
OpenEye OEToolkits 1.5.0 (2R,3S,4S,5S,6R)-2-[(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C29 H55 N5 O18

Formal charge

0

Molecular weight

761.77 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(C2C(OC1OC(CO)C(O)CC1N)C(N)CC(N)C2O)C5OC(C(OC4OC(CN)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4N)C5O)CO
SMILES CACTVS 3.341 NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[CH](O)C[CH]4N)[CH](N)[CH](O)[CH]1O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)OC5C(C(C(C(O5)CO)O)O)O)O)N)O)O)N
Canonical SMILES CACTVS 3.341 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)C[C@H]4N)[C@H](N)[C@@H](O)[C@@H]1O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)N)O)O)N

IUPAC InChI

InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1

IUPAC InChI key

DBLVDAUGBTYDFR-SWMBIRFSSA-N
LIV

wwPDB Information

Atom count

107 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned