Chemical Components in the PDB

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288 : Summary

Code

288

One-letter code

X

Molecule name

5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2-HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-N-{(2R)-2-[cyclopentyl(2-hydroxyethyl)amino]-2-hydroxyethyl}-1H-indole-2-carboxamide
OpenEye OEToolkits 1.5.0 5-chloro-N-[2-(cyclopentyl-(2-hydroxyethyl)amino)-2-hydroxy-ethyl]-1H-indole-2-carboxamide

Formula

C18 H24 Cl N3 O3

Formal charge

0

Molecular weight

365.854 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc2c(cc1)nc(c2)C(=O)NCC(O)N(C3CCCC3)CCO
SMILES CACTVS 3.341 OCCN([CH](O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1)C3CCCC3
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCC(N(CCO)C3CCCC3)O
Canonical SMILES CACTVS 3.341 OCCN([C@H](O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1)C3CCCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCC(N(CCO)C3CCCC3)O

IUPAC InChI

InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1

IUPAC InChI key

VXABTOCIIZSEPD-QGZVFWFLSA-N
288

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned