Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

37Y : Summary

Code

37Y

One-letter code

X

Molecule name

N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
OpenEye OEToolkits 1.7.6 (2S)-N-[(2S,4R)-1-cyclohexyl-4-methyl-5-oxidanyl-3-oxidanylidene-pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2R)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

Formula

C31 H48 N4 O7

Formal charge

0

Molecular weight

588.735 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)CC1CCCCC1)Cc2ccc(OC)cc2)C)CN3CCOCC3
SMILES CACTVS 3.385 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCCC3)C(=O)[CH](C)CO)cc1
SMILES OpenEye OEToolkits 1.7.6 CC(CO)C(=O)C(CC1CCCCC1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3
Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@H](C)CO)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)CN3CCOCC3

IUPAC InChI

InChI=1S/C31H48N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h9-12,21-23,26-27,36H,4-8,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1

IUPAC InChI key

CTVSVADXPCPAKI-SZUBIPLGSA-N

Has sub-components

 00E , 0A1 , 0B2
37Y

wwPDB Information

Atom count

90 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-07

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned