Chemical Components in the PDB

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Q9A : Summary

Code

Q9A

One-letter code

X

Molecule name

N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[5-[[(3~{S})-1-(5-acetamido-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

Formula

C12 H16 N8 O2 S2

Formal charge

0

Molecular weight

368.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2C(CN(c1nnc(NC(C)=O)s1)C2)Nc3nnc(NC(C)=O)s3
SMILES CACTVS 3.385 CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn3)nn1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1nnc(s1)NC2CCN(C2)c3nnc(s3)NC(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)Nc1sc(N[C@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1nnc(s1)N[C@H]2CCN(C2)c3nnc(s3)NC(=O)C

IUPAC InChI

InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m0/s1

IUPAC InChI key

YVDVVIJXVARLFM-QMMMGPOBSA-N
Q9A

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-04

Last modified at

2020-10-02

Status

Released

Obsoleted

Not Assigned