Chemical Components in the PDB

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74M : Summary

Code

74M

One-letter code

X

Molecule name

METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE

Synonyms

CA074ME, N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE METHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate
OpenEye OEToolkits 1.5.0 methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonylamino]pentanoyl]pyrrolidine-2-carboxylate

Formula

C19 H31 N3 O6

Formal charge

0

Molecular weight

397.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCC)C2OC2C(=O)NC(C(=O)N1C(C(=O)OC)CCC1)C(C)CC
SMILES CACTVS 3.341 CCCNC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N2CCC[CH]2C(=O)OC
SMILES OpenEye OEToolkits 1.5.0 CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)OC
Canonical SMILES CACTVS 3.341 CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC

IUPAC InChI

InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1

IUPAC InChI key

XGWSRLSPWIEMLQ-YTFOTSKYSA-N
74M

wwPDB Information

Atom count

59 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned