Chemical Components in the PDB

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A53 : Summary

Code

A53

One-letter code

X

Molecule name

5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3Z)-5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]oxy}pyridin-3-yl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
OpenEye OEToolkits 1.5.0 (3Z)-5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

Formula

C29 H25 N5 O2

Formal charge

0

Molecular weight

475.541 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3C(=C\c1cccn1)/c2cc(ccc2N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6
SMILES CACTVS 3.341 N[CH](COc1cncc(c1)c2ccc3NC(=O)C(=Cc4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5c(c4)C(=Cc6ccc[nH]6)C(=O)N5)N
Canonical SMILES CACTVS 3.341 N[C@H](COc1cncc(c1)c2ccc3NC(=O)\C(=C/c4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5c(c4)/C(=C/c6ccc[nH]6)/C(=O)N5)N

IUPAC InChI

InChI=1S/C29H25N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-9,11-16,21,32-33H,10,17,30H2,(H,34,35)/b26-13-/t21-/m0/s1

IUPAC InChI key

DQMKXCKXZQEVJU-VHLXNKDGSA-N
A53

wwPDB Information

Atom count

61 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned