Chemical Components in the PDB

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RL9 : Summary

Code

RL9

One-letter code

X

Molecule name

4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-3-{[(1H-indole-5-carbonyl)amino]methyl}benzoic acid
OpenEye OEToolkits 2.0.7 4-fluoranyl-3-[(1~{H}-indol-5-ylcarbonylamino)methyl]benzoic acid

Formula

C17 H13 F N2 O3

Formal charge

0

Molecular weight

312.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(CNC(=O)c2cc3cc[NH]c3cc2)c(F)cc1
SMILES CACTVS 3.385 OC(=O)c1ccc(F)c(CNC(=O)c2ccc3[nH]ccc3c2)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc[nH]2)cc1C(=O)NCc3cc(ccc3F)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(F)c(CNC(=O)c2ccc3[nH]ccc3c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc[nH]2)cc1C(=O)NCc3cc(ccc3F)C(=O)O

IUPAC InChI

InChI=1S/C17H13FN2O3/c18-14-3-1-12(17(22)23)8-13(14)9-20-16(21)11-2-4-15-10(7-11)5-6-19-15/h1-8,19H,9H2,(H,20,21)(H,22,23)

IUPAC InChI key

JKFYNJOLPXQHQS-UHFFFAOYSA-N
RL9

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned