Chemical Components in the PDB

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Y15 : Summary

Code

Y15

One-letter code

X

Molecule name

N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
OpenEye OEToolkits 1.5.0 N-[(2S)-1-[[(2R)-2-cyano-1-phenylmethoxy-propan-2-yl]amino]-3-cyclohexyl-1-oxo-propan-2-yl]morpholine-4-carboxamide

Formula

C25 H36 N4 O4

Formal charge

0

Molecular weight

456.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(C#N)(C)COCc1ccccc1)CC2CCCCC2)N3CCOCC3
SMILES CACTVS 3.341 C[C](COCc1ccccc1)(NC(=O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N
SMILES OpenEye OEToolkits 1.5.0 CC(COCc1ccccc1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3
Canonical SMILES CACTVS 3.341 C[C@@](COCc1ccccc1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@](COCc1ccccc1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3

IUPAC InChI

InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1

IUPAC InChI key

MQWUTQCRGGBPBT-WIOPSUGQSA-N
Y15

wwPDB Information

Atom count

69 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned