Chemical Components in the PDB

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1L9 : Summary

Code

1L9

One-letter code

X

Molecule name

N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3S,4R)-1-({6-O-[(4-chlorophenyl)carbamoyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
OpenEye OEToolkits 1.7.6 [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-bis(oxidanyl)octadecoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl N-(4-chlorophenyl)carbamate

Formula

C57 H103 Cl N2 O10

Formal charge

0

Molecular weight

1011.888 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)NC(=O)OCC2OC(OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC)C(O)C(O)C2O
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](COC(=O)Nc2ccc(Cl)cc2)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)COC(=O)Nc2ccc(cc2)Cl)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COC(=O)Nc2ccc(Cl)cc2)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)Nc2ccc(cc2)Cl)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

IUPAC InChI

InChI=1S/C57H103ClN2O10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-51(62)60-48(52(63)49(61)38-36-34-32-30-28-16-14-12-10-8-6-4-2)44-68-56-55(66)54(65)53(64)50(70-56)45-69-57(67)59-47-42-40-46(58)41-43-47/h40-43,48-50,52-56,61,63-66H,3-39,44-45H2,1-2H3,(H,59,67)(H,60,62)/t48-,49+,50+,52-,53-,54-,55+,56-/m0/s1

IUPAC InChI key

MAGJZLBUXUBUBN-FNBNLLHXSA-N
1L9

wwPDB Information

Atom count

173 (70 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-15

Last modified at

2013-08-23

Status

Released

Obsoleted

Not Assigned