Chemical Components in the PDB

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054 : Summary

Code

054

One-letter code

X

Molecule name

1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.7.2 1-[(2-azanylpyridin-4-yl)methyl]-3-[2,4-bis(oxidanylidene)-1H-thieno[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)indole-2-carboxylic acid

Formula

C22 H14 F3 N5 O4 S

Formal charge

0

Molecular weight

501.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O)c(C(=O)O)n4Cc5ccnc(N)c5
SMILES CACTVS 3.370 Nc1cc(Cn2c3ccc(cc3c(N4C(=O)Nc5cscc5C4=O)c2C(O)=O)C(F)(F)F)ccn1
SMILES OpenEye OEToolkits 1.7.2 c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)N4C(=O)c5cscc5NC4=O
Canonical SMILES CACTVS 3.370 Nc1cc(Cn2c3ccc(cc3c(N4C(=O)Nc5cscc5C4=O)c2C(O)=O)C(F)(F)F)ccn1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)N4C(=O)c5cscc5NC4=O

IUPAC InChI

InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33)

IUPAC InChI key

DKKCMDSCGHLOLY-UHFFFAOYSA-N
054

wwPDB Information

Atom count

49 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-29

Last modified at

2011-08-26

Status

Released

Obsoleted

Not Assigned