Chemical Components in the PDB

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LLD : Summary

Code

LLD

One-letter code

X

Molecule name

2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate

Formula

C21 H25 N3 O5 S

Formal charge

0

Molecular weight

431.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CS(=O)(=O)N2CCCCC2C(=O)OCCNC(=O)c3cccnc3
Canonical SMILES CACTVS 3.385 O=C(NCCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCNC(=O)c3cccnc3

IUPAC InChI

InChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1

IUPAC InChI key

YBYJEZJXJIOQAP-IBGZPJMESA-N
LLD

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-01

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned