Chemical Components in the PDB

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ZQ7 : Summary

Code

ZQ7

One-letter code

X

Molecule name

2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol
OpenEye OEToolkits 2.0.7 [bis(fluoranyl)-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]-[(4~{S},8~{S},12~{S},16~{S},20~{S})-4,8,12,16,20-pentamethylheptacosoxy]phosphinic acid

Formula

C39 H77 F2 O8 P

Formal charge

0

Molecular weight

742.994 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(=O)(OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)C(F)(F)C1OC(CO)C(O)C(O)C1O
SMILES CACTVS 3.385 CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCO[P](O)(=O)C(F)(F)[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(C(C1C(C(C(C(O1)CO)O)O)O)(F)F)O
Canonical SMILES CACTVS 3.385 CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(=O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)(C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)(F)F)O

IUPAC InChI

InChI=1S/C39H77F2O8P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-48-50(46,47)39(40,41)38-37(45)36(44)35(43)34(28-42)49-38/h29-38,42-45H,7-28H2,1-6H3,(H,46,47)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1

IUPAC InChI key

WLSJJMZOYIFPGE-ICHHDKBFSA-N
ZQ7

wwPDB Information

Atom count

127 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-19

Last modified at

2021-11-12

Status

Released

Obsoleted

Not Assigned