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78A : Summary

Code

78A

One-letter code

X

Molecule name

N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE

Synonyms

CA078
N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-proline
OpenEye OEToolkits 1.5.0 (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(phenylmethylcarbamoyl)oxiran-2-yl]carbonylamino]pentanoyl]pyrrolidine-2-carboxylic acid

Formula

C22 H29 N3 O6

Formal charge

0

Molecular weight

431.482 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)N1C(C(=O)O)CCC1)C(C)CC)C3OC3C(=O)NCc2ccccc2
SMILES CACTVS 3.341 CC[CH](C)[CH](NC(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O)N3CCC[CH]3C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)C2C(O2)C(=O)NCc3ccccc3
Canonical SMILES CACTVS 3.341 CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3CCC[C@H]3C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2[C@H](O2)C(=O)NCc3ccccc3

IUPAC InChI

InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1

IUPAC InChI key

MERYMLLGRCNRKE-HILJTLORSA-N
78A

wwPDB Information

Atom count

60 (31 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

2020-05-26

Status

Released

Obsoleted

Not Assigned