Chemical Components in the PDB

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EWS : Summary

Code

EWS

One-letter code

X

Molecule name

(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
OpenEye OEToolkits 2.0.6 5-bromanyl-~{N}-[(2~{R},4~{S})-2-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-1~{H}-indole-3-carboxamide

Formula

C21 H22 Br Cl N3 O

Formal charge

1

Molecular weight

447.776 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(NC(=O)c1c2cc(ccc2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl
SMILES CACTVS 3.385 Clc1ccc(C[CH]2C[CH](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CC2CC(CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl

IUPAC InChI

InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1

IUPAC InChI key

GGXKHDYKPGTZBA-DLBZAZTESA-O
EWS

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-07

Last modified at

2018-08-31

Status

Released

Obsoleted

Not Assigned