Chemical Components in the PDB

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C8N : Summary

Code

C8N

One-letter code

X

Molecule name

[(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

Formula

C21 H21 N2 O3 S

Formal charge

1

Molecular weight

381.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C[NH+](C)C1=C2N(C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4
Canonical SMILES CACTVS 3.385 C[NH+](C)C1=C2SC[C@@H](N2C(=O)C=C1Cc3cccc4ccccc34)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[NH+](C)C1=C2N([C@H](CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4

IUPAC InChI

InChI=1S/C21H20N2O3S/c1-22(2)19-15(10-14-8-5-7-13-6-3-4-9-16(13)14)11-18(24)23-17(21(25)26)12-27-20(19)23/h3-9,11,17H,10,12H2,1-2H3,(H,25,26)/p+1/t17-/m1/s1

IUPAC InChI key

BCEJXMPUFHXHBT-QGZVFWFLSA-O
C8N

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-20

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned