Chemical Components in the PDB

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Y2N : Summary

Code

Y2N

One-letter code

X

Molecule name

5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide
OpenEye OEToolkits 2.0.7 5-[2-(dimethylamino)ethoxy]-2-methyl-~{N}-[(1~{R})-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide

Formula

C27 H31 N5 O2 S

Formal charge

0

Molecular weight

489.632 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c1)c1cncs1)c1cn(C)nc1
SMILES CACTVS 3.385 C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C
Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C

IUPAC InChI

InChI=1S/C27H31N5O2S/c1-18-6-7-24(34-9-8-31(3)4)13-25(18)27(33)30-19(2)20-10-21(23-14-29-32(5)16-23)12-22(11-20)26-15-28-17-35-26/h6-7,10-17,19H,8-9H2,1-5H3,(H,30,33)

IUPAC InChI key

HGOCITQKFLPHLS-UHFFFAOYSA-N
Y2N

wwPDB Information

Atom count

66 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-14

Last modified at

2024-03-29

Status

Released

Obsoleted

Not Assigned