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KI2 : Summary

Code

KI2

One-letter code

X

Molecule name

3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid
OpenEye OEToolkits 1.5.0 (2R,3S)-2-hydroxy-4-phenyl-3-phenylmethoxycarbonylamino-butanoic acid

Formula

C18 H19 N O5

Formal charge

0

Molecular weight

329.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
SMILES CACTVS 3.341 O[CH]([CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(C(=O)O)O)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.341 O[C@H]([C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H]([C@H](C(=O)O)O)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m0/s1

IUPAC InChI key

JXJYTERRLRAUSF-JKSUJKDBSA-N
KI2

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-23

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned