Chemical Components in the PDB

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LOR : Summary

Code

LOR

One-letter code

X

Molecule name

LORACABEF (Open form)

Synonyms

(3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic acid
OpenEye OEToolkits 1.7.2 (2R)-2-[(1S)-1-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-chloranyl-2,3,4,5-tetrahydropyridine-6-carboxylic acid

Formula

C16 H18 Cl N3 O4

Formal charge

0

Molecular weight

351.785 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2=NC(C(NC(=O)C(c1ccccc1)N)C=O)CCC2Cl
SMILES CACTVS 3.370 N[CH](C(=O)N[CH](C=O)[CH]1CC[CH](Cl)C(=N1)C(O)=O)c2ccccc2
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)C(C(=O)NC(C=O)C2CCC(C(=N2)C(=O)O)Cl)N
Canonical SMILES CACTVS 3.370 N[C@@H](C(=O)N[C@H](C=O)[C@H]1CC[C@H](Cl)C(=N1)C(O)=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)[C@H](C(=O)N[C@H](C=O)[C@H]2CCC(C(=N2)C(=O)O)Cl)N

IUPAC InChI

InChI=1S/C16H18ClN3O4/c17-10-6-7-11(19-14(10)16(23)24)12(8-21)20-15(22)13(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7,18H2,(H,20,22)(H,23,24)/t10-,11+,12+,13+/m0/s1

IUPAC InChI key

DRTWKGBDHBOYMS-UMSGYPCISA-N
LOR

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned