Chemical Components in the PDB

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FSJ : Summary

Code

FSJ

One-letter code

X

Molecule name

(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside

Synonyms

6'-fluoro sisomicin

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(fluoromethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
OpenEye OEToolkits 2.0.6 (2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-bis(azanyl)-3-[[(2~{S},3~{R})-3-azanyl-6-(fluoranylmethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

Formula

C19 H35 F N4 O7

Formal charge

0

Molecular weight

450.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(OC(=CCC1N)CF)OC2C(CC(C(C2O)OC3OCC(C(C3O)NC)(C)O)N)N
SMILES CACTVS 3.385 CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CF)[CH]2O
SMILES OpenEye OEToolkits 2.0.6 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CF)N)N)N)O
Canonical SMILES CACTVS 3.385 CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CF)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CF)N)N)N)O

IUPAC InChI

InChI=1S/C19H35FN4O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,21-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1

IUPAC InChI key

WYTHUXIFAFNYLB-YFMIWBNJSA-N
FSJ

wwPDB Information

Atom count

66 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-04

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned