Chemical Components in the PDB

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1TD : Summary

Code

1TD

One-letter code

X

Molecule name

3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]benzoic acid
OpenEye OEToolkits 1.9.2 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid

Formula

C16 H11 N O3

Formal charge

0

Molecular weight

265.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cccc(c1)\C=C3/c2ccccc2NC3=O
SMILES CACTVS 3.385 OC(=O)c1cccc(c1)C=C2C(=O)Nc3ccccc23
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C(=Cc3cccc(c3)C(=O)O)C(=O)N2
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(c1)\C=C/2C(=O)Nc3ccccc/23
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)/C(=C\c3cccc(c3)C(=O)O)/C(=O)N2

IUPAC InChI

InChI=1S/C16H11NO3/c18-15-13(12-6-1-2-7-14(12)17-15)9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+

IUPAC InChI key

MJKGNDUTAHLMMQ-UKTHLTGXSA-N
1TD

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-22

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned