Chemical Components in the PDB

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YXA : Summary

Code

YXA

One-letter code

X

Molecule name

5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
OpenEye OEToolkits 2.0.7 5-[(6-bromanylindol-1-yl)methyl]-2-methyl-furan-3-carboxylic acid

Formula

C15 H12 Br N O3

Formal charge

0

Molecular weight

334.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C
SMILES CACTVS 3.385 Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O

IUPAC InChI

InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)

IUPAC InChI key

XCOVJISMCVGULK-UHFFFAOYSA-N
YXA

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-05

Last modified at

2021-06-18

Status

Released

Obsoleted

Not Assigned