Chemical Components in the PDB

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UH0 : Summary

Code

UH0

One-letter code

X

Molecule name

~{N}-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]-2-[methyl-[(2~{R},3~{R},4~{S},6~{R})-6-methyl-2,3-bis(oxidanyl)oxan-4-yl]amino]ethanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl](methyl)amino}-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (non-preferred name)
OpenEye OEToolkits 2.0.7 ~{N}-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]-2-[methyl-[(2~{R},3~{R},4~{S},6~{R})-6-methyl-2,3-bis(oxidanyl)oxan-4-yl]amino]ethanamide

Formula

C26 H31 F N8 O6

Formal charge

0

Molecular weight

570.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(CC(C)OC1O)N(C)CC(=O)NCC1CN(c2ccc(c3ccc(nc3)c3nn(C)nn3)c(F)c2)C(=O)O1
SMILES CACTVS 3.385 C[CH]1C[CH]([CH](O)[CH](O)O1)N(C)CC(=O)NC[CH]2CN(C(=O)O2)c3ccc(c(F)c3)c4ccc(nc4)c5nnn(C)n5
SMILES OpenEye OEToolkits 2.0.7 CC1CC(C(C(O1)O)O)N(C)CC(=O)NCC2CN(C(=O)O2)c3ccc(c(c3)F)c4ccc(nc4)c5nnn(n5)C
Canonical SMILES CACTVS 3.385 C[C@@H]1C[C@@H]([C@@H](O)[C@H](O)O1)N(C)CC(=O)NC[C@H]2CN(C(=O)O2)c3ccc(c(F)c3)c4ccc(nc4)c5nnn(C)n5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O)O)N(C)CC(=O)NC[C@H]2CN(C(=O)O2)c3ccc(c(c3)F)c4ccc(nc4)c5nnn(n5)C

IUPAC InChI

InChI=1S/C26H31FN8O6/c1-14-8-21(23(37)25(38)40-14)33(2)13-22(36)29-11-17-12-35(26(39)41-17)16-5-6-18(19(27)9-16)15-4-7-20(28-10-15)24-30-32-34(3)31-24/h4-7,9-10,14,17,21,23,25,37-38H,8,11-13H2,1-3H3,(H,29,36)/t14-,17+,21+,23-,25-/m1/s1

IUPAC InChI key

REKLJVWYYWKOBN-FIWUYBIJSA-N
UH0

wwPDB Information

Atom count

72 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-18

Last modified at

2023-06-23

Status

Released

Obsoleted

Not Assigned