Chemical Components in the PDB

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GJ0 : Summary

Code

GJ0

One-letter code

X

Molecule name

(2S)-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid

Synonyms

WAY-213613

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-4-[[4-[2-bromanyl-4,5-bis(fluoranyl)phenoxy]phenyl]amino]-4-oxidanylidene-butanoic acid

Formula

C16 H13 Br F2 N2 O4

Formal charge

0

Molecular weight

415.186 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)CC(C(=O)O)N)Oc2cc(c(cc2Br)F)F
Canonical SMILES CACTVS 3.385 N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)C[C@@H](C(=O)O)N)Oc2cc(c(cc2Br)F)F

IUPAC InChI

InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1

IUPAC InChI key

BNYDDAAZMBUFRG-ZDUSSCGKSA-N
GJ0

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-13

Last modified at

2022-06-17

Status

Released

Obsoleted

Not Assigned