Chemical Components in the PDB

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GJT : Summary

Code

GJT

One-letter code

X

Molecule name

(3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{R},4~{R},5~{S})-4-acetamido-5-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]-3-pentan-3-yloxy-cyclohexene-1-carboxylic acid

Formula

C17 H26 N4 O5

Formal charge

0

Molecular weight

366.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(CO)nn2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCC(CC)OC1C=C(CC(C1NC(=O)C)n2cc(nn2)CO)C(=O)O
Canonical SMILES CACTVS 3.385 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(C)=O)n2cc(CO)nn2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)n2cc(nn2)CO)C(=O)O

IUPAC InChI

InChI=1S/C17H26N4O5/c1-4-13(5-2)26-15-7-11(17(24)25)6-14(16(15)18-10(3)23)21-8-12(9-22)19-20-21/h7-8,13-16,22H,4-6,9H2,1-3H3,(H,18,23)(H,24,25)/t14-,15+,16+/m0/s1

IUPAC InChI key

IPVDZUUVRPUAMB-ARFHVFGLSA-N
GJT

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-19

Last modified at

2019-09-06

Status

Released

Obsoleted

Not Assigned