Chemical Components in the PDB

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5CZ : Summary

Code

5CZ

One-letter code

X

Molecule name

2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide
OpenEye OEToolkits 1.9.2 2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide

Formula

C22 H19 N5 O

Formal charge

0

Molecular weight

369.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)Oc2ccc(cc2)C(=[N@H])N)c3cc4c(n3)cc(cc4)/C(N)=N
SMILES CACTVS 3.385 NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N)cc1
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)Oc4ccc(cc4)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4c3)C(N)=N)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C(\c1ccc(cc1)Oc2ccc(cc2)c3cc4ccc(cc4[nH]3)/C(=N/[H])/N)/N

IUPAC InChI

InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)

IUPAC InChI key

OSSYTOVYXCAWPG-UHFFFAOYSA-N
5CZ

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-07

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned