Chemical Components in the PDB

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383 : Summary

Code

383

One-letter code

X

Molecule name

[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-[(1S,3S,4S,5R,8R)-2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)ethanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(1S,2R,3S,4S,5R,8R)-2,4,5,8-tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]octan-3-yl]ethanoic acid

Formula

C17 H23 N3 O9

Formal charge

0

Molecular weight

413.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C3N(O)C2OCC(O)(C2O)C3O
SMILES CACTVS 3.341 N[CH](Cc1ccc(O)cc1)C(=O)N[CH]([CH]2[CH](O)[C]3(O)CO[CH]([CH]3O)N2O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)NC(C2C(C3(COC(C3O)N2O)O)O)C(=O)O)N)O
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2[C@H](O)[C@]3(O)CO[C@@H]([C@@H]3O)N2O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)N[C@@H]([C@H]2[C@@H]([C@@]3(CO[C@@H]([C@@H]3O)[N@@]2O)O)O)C(=O)O)N)O

IUPAC InChI

InChI=1S/C17H23N3O9/c18-9(5-7-1-3-8(21)4-2-7)14(24)19-10(16(25)26)11-12(22)17(27)6-29-15(13(17)23)20(11)28/h1-4,9-13,15,21-23,27-28H,5-6,18H2,(H,19,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,17+/m0/s1

IUPAC InChI key

JOBDOAKLPNMGKV-OEUXZGCXSA-N
383

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-07-05

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned