Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EP8 : Summary

Code

EP8

One-letter code

X

Molecule name

5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid

Formula

C21 H19 N3 O3

Formal charge

0

Molecular weight

361.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCc3c[nH]c4c3cccc4
Canonical SMILES CACTVS 3.385 OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCc3c[nH]c4c3cccc4

IUPAC InChI

InChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)

IUPAC InChI key

KHUCHDHRSOJGSA-UHFFFAOYSA-N
EP8

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-06

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned