Chemical Components in the PDB

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G1W : Summary

Code

G1W

One-letter code

X

Molecule name

methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 7-fluoro-3-{4-[(2-hydroxyethyl)sulfonyl]benzyl}-4-oxo-1-phenyl-1,4-dihydroquinoline-2-carboxylate
OpenEye OEToolkits 1.7.6 methyl 7-fluoranyl-3-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-4-oxidanylidene-1-phenyl-quinoline-2-carboxylate

Formula

C26 H22 F N O6 S

Formal charge

0

Molecular weight

495.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(cc1)CC=3C(=O)c2c(cc(F)cc2)N(C=3C(=O)OC)c4ccccc4)CCO
SMILES CACTVS 3.370 COC(=O)C1=C(Cc2ccc(cc2)[S](=O)(=O)CCO)C(=O)c3ccc(F)cc3N1c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 COC(=O)C1=C(C(=O)c2ccc(cc2N1c3ccccc3)F)Cc4ccc(cc4)S(=O)(=O)CCO
Canonical SMILES CACTVS 3.370 COC(=O)C1=C(Cc2ccc(cc2)[S](=O)(=O)CCO)C(=O)c3ccc(F)cc3N1c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 COC(=O)C1=C(C(=O)c2ccc(cc2N1c3ccccc3)F)Cc4ccc(cc4)S(=O)(=O)CCO

IUPAC InChI

InChI=1S/C26H22FNO6S/c1-34-26(31)24-22(15-17-7-10-20(11-8-17)35(32,33)14-13-29)25(30)21-12-9-18(27)16-23(21)28(24)19-5-3-2-4-6-19/h2-12,16,29H,13-15H2,1H3

IUPAC InChI key

RWVFVOHUWIBKDI-UHFFFAOYSA-N
G1W

wwPDB Information

Atom count

57 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-26

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned