Chemical Components in the PDB

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LRL : Summary

Code

LRL

One-letter code

X

Molecule name

~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

Formula

C25 H24 N4 O2 S

Formal charge

0

Molecular weight

444.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[S](=O)(NC[CH]1CC[CH](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
SMILES OpenEye OEToolkits 2.0.7 c1cc2cnccc2c(c1)S(=O)(=O)NCC3CCC(N3)c4ccc(cc4)c5cccnc5
Canonical SMILES CACTVS 3.385 O=[S](=O)(NC[C@@H]1CC[C@@H](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3CC[C@@H](N3)c4ccc(cc4)c5cccnc5

IUPAC InChI

InChI=1S/C25H24N4O2S/c30-32(31,25-5-1-3-21-16-27-14-12-23(21)25)28-17-22-10-11-24(29-22)19-8-6-18(7-9-19)20-4-2-13-26-15-20/h1-9,12-16,22,24,28-29H,10-11,17H2/t22-,24+/m0/s1

IUPAC InChI key

WDMXDRLBFHUECN-LADGPHEKSA-N
LRL

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-11

Last modified at

2024-06-14

Status

Released

Obsoleted

Not Assigned