Chemical Components in the PDB

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GIY : Summary

Code

GIY

One-letter code

X

Molecule name

(2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-hydroxy-3-(4-methoxyphenyl)-2-[4-({[5-(pyridin-2-yl)thiophene-2-sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]propanamide
OpenEye OEToolkits 2.0.7 (2~{S})-3-(4-methoxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide

Formula

C22 H22 N6 O5 S2

Formal charge

0

Molecular weight

514.577 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NCc1cn(nn1)C(Cc1ccc(OC)cc1)C(=O)NO)c1ccc(s1)c1ncccc1
SMILES CACTVS 3.385 COc1ccc(C[CH](n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2)C(=O)NO)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)CC(C(=O)NO)n2cc(nn2)CNS(=O)(=O)c3ccc(s3)c4ccccn4
Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H](n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2)C(=O)NO)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C[C@@H](C(=O)NO)n2cc(nn2)CNS(=O)(=O)c3ccc(s3)c4ccccn4

IUPAC InChI

InChI=1S/C22H22N6O5S2/c1-33-17-7-5-15(6-8-17)12-19(22(29)26-30)28-14-16(25-27-28)13-24-35(31,32)21-10-9-20(34-21)18-4-2-3-11-23-18/h2-11,14,19,24,30H,12-13H2,1H3,(H,26,29)/t19-/m0/s1

IUPAC InChI key

VCCACZUFRCVVFN-IBGZPJMESA-N
GIY

wwPDB Information

Atom count

57 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-02

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned