Chemical Components in the PDB

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C4P : Summary

Code

C4P

One-letter code

X

Molecule name

N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE

Synonyms

MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-Nalpha-(morpholin-4-ylcarbonyl)-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 N-[(2S)-1-[[(2R)-1-benzylsulfanyl-3-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide

Formula

C24 H29 N3 O4 S

Formal charge

0

Molecular weight

455.57 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(C=O)CSCc1ccccc1)Cc2ccccc2)N3CCOCC3
SMILES CACTVS 3.341 O=C[CH](CSCc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)N3CCOCC3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)NC(CSCc2ccccc2)C=O)NC(=O)N3CCOCC3
Canonical SMILES CACTVS 3.341 O=C[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CSCc2ccccc2)C=O)NC(=O)N3CCOCC3

IUPAC InChI

InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1

IUPAC InChI key

MWTQNXVXPLTHJB-YADHBBJMSA-N
C4P

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned