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9EO : Summary

Code

9EO

One-letter code

X

Molecule name

(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
OpenEye OEToolkits 2.0.6 (3~{Z})-3-[1~{H}-imidazol-2-yl(phenyl)methylidene]-2-oxidanylidene-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]-1~{H}-indole-5-carboxamide

Formula

C27 H22 N4 O3

Formal charge

0

Molecular weight

450.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5nc(\C(=C1/C(Nc2c1cc(cc2)C(=O)NC(c3ccccc3)CO)=O)c4ccccc4)nc5
SMILES CACTVS 3.385 OC[CH](NC(=O)c1ccc2NC(=O)C(c2c1)=C(c3[nH]ccn3)c4ccccc4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(CO)NC(=O)c2ccc3c(c2)C(=C(c4ccccc4)c5[nH]ccn5)C(=O)N3
Canonical SMILES CACTVS 3.385 OC[C@@H](NC(=O)c1ccc2NC(=O)C(\c2c1)=C(/c3[nH]ccn3)c4ccccc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@@H](CO)NC(=O)c2ccc3c(c2)/C(=C(\c4ccccc4)/c5[nH]ccn5)/C(=O)N3

IUPAC InChI

InChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1

IUPAC InChI key

ZYTOTYXABPGGHD-PDWGEAQMSA-N
9EO

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-28

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned