Chemical Components in the PDB

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5PL : Summary

Code

5PL

One-letter code

X

Molecule name

(1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,4S,6R)-6-({[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}methyl)-4-hydroxy-1-{[(15-methylhexadecanoyl)oxy]methyl}-4-oxido-7-oxo-3,5-dioxa-8-aza-4-phosphaheptacos-1-yl 15-methylhexadecanoate
OpenEye OEToolkits 1.7.2 [3-[[(2R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-(nonadecylamino)-1-oxidanylidene-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] 15-methylhexadecanoate

Formula

C67 H129 N2 O15 P

Formal charge

0

Molecular weight

1233.719 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(OC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC(C(=O)NCCCCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1NC(=O)C)CO)CCCCCCCCCCCCCC(C)C
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCCNC(=O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O)O[P](O)(=O)OC[CH](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCCCCCNC(=O)C(COC1C(C(C(C(O1)CO)O)O)NC(=O)C)OP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[P](O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCCCCCNC(=O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C

IUPAC InChI

InChI=1S/C67H129N2O15P/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-68-66(76)60(54-80-67-63(69-57(6)71)65(75)64(74)59(51-70)83-67)84-85(77,78)81-53-58(82-62(73)49-44-39-34-29-24-20-22-27-32-37-42-47-56(4)5)52-79-61(72)48-43-38-33-28-23-19-21-26-31-36-41-46-55(2)3/h55-56,58-60,63-65,67,70,74-75H,7-54H2,1-6H3,(H,68,76)(H,69,71)(H,77,78)/t58-,59-,60-,63-,64-,65-,67+/m1/s1

IUPAC InChI key

LEQHPGOQHCQGAI-TYASGWLASA-N
5PL

wwPDB Information

Atom count

214 (85 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-31

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned