Chemical Components in the PDB

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R0P : Summary

Code

R0P

One-letter code

X

Molecule name

1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
OpenEye OEToolkits 2.0.7 1-cyclopropyl-3-[[1-(3-methylsulfonylpropyl)pyrrolo[3,2-c]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

Formula

C21 H23 N5 O3 S

Formal charge

0

Molecular weight

425.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N3C(N(C1CC1)c2c3cncc2)=O)c5cc4cnccc4n5CCCS(C)(=O)=O
SMILES CACTVS 3.385 C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)cc5cnccc15
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)CCCn1c2ccncc2cc1CN3c4cnccc4N(C3=O)C5CC5
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)cc5cnccc15
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)CCCn1c2ccncc2cc1CN3c4cnccc4N(C3=O)C5CC5

IUPAC InChI

InChI=1S/C21H23N5O3S/c1-30(28,29)10-2-9-24-17(11-15-12-22-7-5-18(15)24)14-25-20-13-23-8-6-19(20)26(21(25)27)16-3-4-16/h5-8,11-13,16H,2-4,9-10,14H2,1H3

IUPAC InChI key

HPUMCVZMWTYLTM-UHFFFAOYSA-N
R0P

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-21

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned