Chemical Components in the PDB

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CO9 : Summary

Code

CO9

One-letter code

X

Molecule name

1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-PROLYL-L-TRYPTOPHAN

Systematic names

ProgramVersionName
ACDLabs 10.04 1-({2-[(1S)-1-aminoethyl]-1,3-oxazol-4-yl}carbonyl)-L-prolyl-L-tryptophan
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-1-[[2-[(1S)-1-aminoethyl]-1,3-oxazol-4-yl]carbonyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid

Formula

C22 H25 N5 O5

Formal charge

0

Molecular weight

439.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1nc(oc1)C(N)C)N4C(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCC4
SMILES CACTVS 3.341 C[CH](N)c1occ(n1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(c1nc(co1)C(=O)N2CCCC2C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)N
Canonical SMILES CACTVS 3.341 C[C@H](N)c1occ(n1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](c1nc(co1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)O)N

IUPAC InChI

InChI=1S/C22H25N5O5/c1-12(23)20-26-17(11-32-20)21(29)27-8-4-7-18(27)19(28)25-16(22(30)31)9-13-10-24-15-6-3-2-5-14(13)15/h2-3,5-6,10-12,16,18,24H,4,7-9,23H2,1H3,(H,25,28)(H,30,31)/t12-,16-,18-/m0/s1

IUPAC InChI key

FBRCDLGEWAXPMI-IWEFOYFVSA-N
CO9

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned