Chemical Components in the PDB

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CHI : Summary

Code

CHI

One-letter code

X

Molecule name

5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide
OpenEye OEToolkits 1.5.0 5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxo-propan-2-yl]-1H-indole-2-carboxamide

Formula

C23 H23 Cl F N3 O3

Formal charge

0

Molecular weight

443.898 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N1CCC(O)CC1)C(NC(=O)c3cc2cc(Cl)ccc2n3)Cc4ccc(F)cc4
SMILES CACTVS 3.341 O[CH]1CCN(CC1)C(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl)F
Canonical SMILES CACTVS 3.341 O[C@H]1CCN(CC1)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl)F

IUPAC InChI

InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1

IUPAC InChI key

YDCGVASFVACWKF-NRFANRHFSA-N
CHI

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned