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BKD : Summary

Code

BKD

One-letter code

X

Molecule name

1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[1-(cyclopropylmethyl)-3-(1H-indol-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
OpenEye OEToolkits 2.0.6 1-[1-(cyclopropylmethyl)-3-(1~{H}-indol-4-yl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

Formula

C20 H22 N4 O

Formal charge

0

Molecular weight

334.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C5C(Cn4c1CCN(C(C)=O)Cc1c(c2c3c(ccc2)ncc3)n4)C5
SMILES CACTVS 3.385 CC(=O)N1CCc2n(CC3CC3)nc(c2C1)c4cccc5[nH]ccc45
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(c(nn2CC3CC3)c4cccc5c4cc[nH]5)C1
Canonical SMILES CACTVS 3.385 CC(=O)N1CCc2n(CC3CC3)nc(c2C1)c4cccc5[nH]ccc45
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(c(nn2CC3CC3)c4cccc5c4cc[nH]5)C1

IUPAC InChI

InChI=1S/C20H22N4O/c1-13(25)23-10-8-19-17(12-23)20(22-24(19)11-14-5-6-14)16-3-2-4-18-15(16)7-9-21-18/h2-4,7,9,14,21H,5-6,8,10-12H2,1H3

IUPAC InChI key

MPXKOIKIRQBXKT-UHFFFAOYSA-N
BKD

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-09

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned