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G8W : Summary

Code

G8W

One-letter code

X

Molecule name

(2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-[[(2~{S})-6-[(6-fluoranylpyridin-3-yl)amino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

Formula

C17 H21 F N4 O8

Formal charge

0

Molecular weight

428.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ncc1NC(=O)CCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ncc1NC(=O)CCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F

IUPAC InChI

InChI=1S/C17H21FN4O8/c18-12-6-4-9(8-19-12)20-13(23)3-1-2-10(15(26)27)21-17(30)22-11(16(28)29)5-7-14(24)25/h4,6,8,10-11H,1-3,5,7H2,(H,20,23)(H,24,25)(H,26,27)(H,28,29)(H2,21,22,30)/t10-,11-/m0/s1

IUPAC InChI key

OAJLMFWIFAWMDP-QWRGUYRKSA-N
G8W

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-07

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned