Chemical Components in the PDB

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C2Q : Summary

Code

C2Q

One-letter code

X

Molecule name

[(3~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-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~{R})-3-carboxy-7-[(4-methylnaphthalen-1-yl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium

Formula

C22 H23 N2 O3 S

Formal charge

1

Molecular weight

395.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c2c1cccc2)CC3=CC(=O)N4C(CSC4=C3[NH+](C)C)C(=O)O
Canonical SMILES CACTVS 3.385 C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3ccc(C)c4ccccc34)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[NH+](C)C)C(=O)O

IUPAC InChI

InChI=1S/C22H22N2O3S/c1-13-8-9-14(17-7-5-4-6-16(13)17)10-15-11-19(25)24-18(22(26)27)12-28-21(24)20(15)23(2)3/h4-9,11,18H,10,12H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1

IUPAC InChI key

JKRFTQGEDGJQEE-SFHVURJKSA-O
C2Q

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-08

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned