Chemical Components in the PDB

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XIB : Summary

Code

XIB

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[(2~{S})-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid

Formula

C20 H22 N2 O6

Formal charge

0

Molecular weight

386.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)NC(C)C(=O)O)cc1
SMILES CACTVS 3.385 C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,17+/m1/s1

IUPAC InChI key

LKRYTYVDKGHSPS-DYVFJYSZSA-N

Has sub-components

 TYR , DAL
XIB

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-11-21

Last modified at

2023-08-25

Status

Released

Obsoleted

Not Assigned