Chemical Components in the PDB

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SJI : Summary

Code

SJI

One-letter code

X

Molecule name

N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-ethyl-2-methyl-1-[(3~{S},4~{S})-3-methyl-1-[(1-oxidanylcyclohexyl)methyl]piperidin-4-yl]benzimidazole-5-carboxamide

Formula

C24 H36 N4 O2

Formal charge

0

Molecular weight

412.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)CC3C)c2cc1
SMILES CACTVS 3.385 CCNC(=O)c1ccc2n([CH]3CCN(C[CH]3C)CC4(O)CCCCC4)c(C)nc2c1
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1ccc2c(c1)nc(n2C3CCN(CC3C)CC4(CCCCC4)O)C
Canonical SMILES CACTVS 3.385 CCNC(=O)c1ccc2n([C@H]3CCN(C[C@@H]3C)CC4(O)CCCCC4)c(C)nc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1ccc2c(c1)nc(n2[C@H]3CCN(C[C@@H]3C)CC4(CCCCC4)O)C

IUPAC InChI

InChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1

IUPAC InChI key

WGCGFOZDARLLJO-UWJYYQICSA-N
SJI

wwPDB Information

Atom count

66 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-06

Last modified at

2023-01-06

Status

Released

Obsoleted

Not Assigned