Chemical Components in the PDB

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YEM : Summary

Code

YEM

One-letter code

X

Molecule name

N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-1-[5-(2-methoxyquinolin-3-yl)-1~{H}-imidazol-2-yl]pentyl]-1-methyl-azetidine-3-carboxamide

Formula

C23 H29 N5 O2

Formal charge

0

Molecular weight

407.509 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C1CN(C)C1)NC(CCCC)c2nc(cn2)c3c(nc4c(c3)cccc4)OC
SMILES CACTVS 3.385 CCCC[CH](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
SMILES OpenEye OEToolkits 2.0.7 CCCCC(c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C
Canonical SMILES CACTVS 3.385 CCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3cc4ccccc4nc3OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C

IUPAC InChI

InChI=1S/C23H29N5O2/c1-4-5-9-19(26-22(29)16-13-28(2)14-16)21-24-12-20(25-21)17-11-15-8-6-7-10-18(15)27-23(17)30-3/h6-8,10-12,16,19H,4-5,9,13-14H2,1-3H3,(H,24,25)(H,26,29)/t19-/m0/s1

IUPAC InChI key

AGQQCTCTRABOKI-IBGZPJMESA-N
YEM

wwPDB Information

Atom count

59 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-23

Last modified at

2021-04-30

Status

Released

Obsoleted

Not Assigned