Chemical Components in the PDB

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CP4 : Summary

Code

CP4

One-letter code

X

Molecule name

BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLENE GLYCOL

Synonyms

CP-526423
1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ETHOXY)ETHANE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(5-chloro-1H-indole-2-carboxamide)
OpenEye OEToolkits 1.5.0 5-chloro-N-[2-[2-[2-[(5-chloro-1H-indol-2-yl)carbonylamino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide

Formula

C24 H24 Cl2 N4 O4

Formal charge

0

Molecular weight

503.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc2cc(nc2cc1)C(=O)NCCOCCOCCNC(=O)c4cc3cc(Cl)ccc3n4
SMILES CACTVS 3.341 Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3[nH]c4ccc(Cl)cc4c3
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c3cc4cc(ccc4[nH]3)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3[nH]c4ccc(Cl)cc4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c3cc4cc(ccc4[nH]3)Cl

IUPAC InChI

InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)

IUPAC InChI key

MWWXABBBAPKJDX-UHFFFAOYSA-N
CP4

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-03-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned