Chemical Components in the PDB

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91A : Summary

Code

91A

One-letter code

X

Molecule name

6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one
OpenEye OEToolkits 2.0.6 6-[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]-3-pyridin-3-yl-4,5-dihydrothieno[2,3-c]pyridin-7-one

Formula

C18 H23 N3 O S

Formal charge

0

Molecular weight

329.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(N2CCc3c(c1cccnc1)csc3C2=O)CN)C(C)C
SMILES CACTVS 3.385 CC(C)C[CH](CN)N1CCc2c(scc2c3cccnc3)C1=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(CN)N1CCc2c(csc2C1=O)c3cccnc3
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](CN)N1CCc2c(scc2c3cccnc3)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@H](CN)N1CCc2c(csc2C1=O)c3cccnc3

IUPAC InChI

InChI=1S/C18H23N3OS/c1-12(2)8-14(9-19)21-7-5-15-16(11-23-17(15)18(21)22)13-4-3-6-20-10-13/h3-4,6,10-12,14H,5,7-9,19H2,1-2H3/t14-/m1/s1

IUPAC InChI key

QWOFHSCQDREXBV-CQSZACIVSA-N
91A

wwPDB Information

Atom count

46 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-27

Last modified at

2020-08-14

Status

Released

Obsoleted

Not Assigned