Chemical Components in the PDB

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2Y9 : Summary

Code

2Y9

One-letter code

X

Molecule name

(3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide
OpenEye OEToolkits 1.7.6 (3S,4R,5R)-N3-cyclopropyl-N5-[(2R)-1-ethoxy-4-methyl-pentan-2-yl]-4-oxidanyl-N3-(5-propan-2-ylpyridin-2-yl)piperidine-3,5-dicarboxamide

Formula

C26 H42 N4 O4

Formal charge

0

Molecular weight

474.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(c1ncc(cc1)C(C)C)C2CC2)C3C(O)C(C(=O)NC(CC(C)C)COCC)CNC3
SMILES CACTVS 3.385 CCOC[CH](CC(C)C)NC(=O)[CH]1CNC[CH]([CH]1O)C(=O)N(C2CC2)c3ccc(cn3)C(C)C
SMILES OpenEye OEToolkits 1.7.6 CCOCC(CC(C)C)NC(=O)C1CNCC(C1O)C(=O)N(c2ccc(cn2)C(C)C)C3CC3
Canonical SMILES CACTVS 3.385 CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C2CC2)c3ccc(cn3)C(C)C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(c2ccc(cn2)C(C)C)C3CC3

IUPAC InChI

InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1

IUPAC InChI key

YOVGCKBDPOHLAV-CNIHBODFSA-N
2Y9

wwPDB Information

Atom count

76 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-11

Last modified at

2014-08-01

Status

Released

Obsoleted

Not Assigned