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91Y : Summary

Code

91Y

One-letter code

X

Molecule name

3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(cyclohexanecarbonyl)amino]-N-(2,3-dihydro-1H-inden-2-yl)pyrazine-2-carboxamide
OpenEye OEToolkits 2.0.6 3-(cyclohexylcarbonylamino)-~{N}-(2,3-dihydro-1~{H}-inden-2-yl)pyrazine-2-carboxamide

Formula

C21 H24 N4 O2

Formal charge

0

Molecular weight

364.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c3c(C(=O)NC2Cc1c(cccc1)C2)nccn3)C(C4CCCCC4)=O
SMILES CACTVS 3.385 O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC4
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)C4CCCCC4
Canonical SMILES CACTVS 3.385 O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)C4CCCCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)C4CCCCC4

IUPAC InChI

InChI=1S/C21H24N4O2/c26-20(14-6-2-1-3-7-14)25-19-18(22-10-11-23-19)21(27)24-17-12-15-8-4-5-9-16(15)13-17/h4-5,8-11,14,17H,1-3,6-7,12-13H2,(H,24,27)(H,23,25,26)

IUPAC InChI key

OOCYBEPYZJOAIY-UHFFFAOYSA-N
91Y

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-28

Last modified at

2017-05-26

Status

Released

Obsoleted

Not Assigned