Chemical Components in the PDB

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9LG : Summary

Code

9LG

One-letter code

X

Molecule name

N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.6 6-(2-fluorophenyl)sulfonyl-~{N},1-bis(phenylmethyl)-5,7-dihydro-4~{H}-pyrrolo[2,3-c]pyridine-2-carboxamide

Formula

C28 H26 F N3 O3 S

Formal charge

0

Molecular weight

503.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(C(=O)NCc1ccccc1)cc3CCN(S(c2ccccc2F)(=O)=O)Cc3n4Cc5ccccc5
SMILES CACTVS 3.385 Fc1ccccc1[S](=O)(=O)N2CCc3cc(n(Cc4ccccc4)c3C2)C(=O)NCc5ccccc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CNC(=O)c2cc3c(n2Cc4ccccc4)CN(CC3)S(=O)(=O)c5ccccc5F
Canonical SMILES CACTVS 3.385 Fc1ccccc1[S](=O)(=O)N2CCc3cc(n(Cc4ccccc4)c3C2)C(=O)NCc5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CNC(=O)c2cc3c(n2Cc4ccccc4)CN(CC3)S(=O)(=O)c5ccccc5F

IUPAC InChI

InChI=1S/C28H26FN3O3S/c29-24-13-7-8-14-27(24)36(34,35)31-16-15-23-17-25(28(33)30-18-21-9-3-1-4-10-21)32(26(23)20-31)19-22-11-5-2-6-12-22/h1-14,17H,15-16,18-20H2,(H,30,33)

IUPAC InChI key

RHCKOZJXWTXZPZ-UHFFFAOYSA-N
9LG

wwPDB Information

Atom count

62 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-19

Last modified at

2017-06-30

Status

Released

Obsoleted

Not Assigned