Chemical Components in the PDB

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ROY : Summary

Code

ROY

One-letter code

X

Molecule name

3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
OpenEye OEToolkits 2.0.7 3,4-bis(chloranyl)-2-cyclopropyl-1-(piperidin-4-ylmethyl)pyrrolo[2,3-b]pyridine-6-carboxamide

Formula

C17 H20 Cl2 N4 O

Formal charge

0

Molecular weight

367.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(C1)c2n(c3c(c2Cl)c(Cl)cc(n3)C(=O)N)CC4CCNCC4
SMILES CACTVS 3.385 NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n(CC4CCNCC4)c2n1
SMILES OpenEye OEToolkits 2.0.7 c1c(c2c(c(n(c2nc1C(=O)N)CC3CCNCC3)C4CC4)Cl)Cl
Canonical SMILES CACTVS 3.385 NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n(CC4CCNCC4)c2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c2c(c(n(c2nc1C(=O)N)CC3CCNCC3)C4CC4)Cl)Cl

IUPAC InChI

InChI=1S/C17H20Cl2N4O/c18-11-7-12(16(20)24)22-17-13(11)14(19)15(10-1-2-10)23(17)8-9-3-5-21-6-4-9/h7,9-10,21H,1-6,8H2,(H2,20,24)

IUPAC InChI key

LYLJXIKZRAZYFB-UHFFFAOYSA-N
ROY

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-18

Last modified at

2020-10-30

Status

Released

Obsoleted

Not Assigned