Chemical Components in the PDB

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6XP : Summary

Code

6XP

One-letter code

X

Molecule name

(2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
OpenEye OEToolkits 1.9.2 (2S)-N'-(4-chloranyl-7-methyl-2-oxidanylidene-1,3-dihydroindol-3-yl)-2-(4-hydroxyphenyl)propanehydrazide

Formula

C18 H18 Cl N3 O3

Formal charge

0

Molecular weight

359.807 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(c2c1C(C(=O)N2)NNC(=O)C(c3ccc(O)cc3)C)C
SMILES CACTVS 3.385 C[CH](C(=O)NN[CH]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c2c1NC(=O)C2NNC(=O)C(C)c3ccc(cc3)O)Cl
Canonical SMILES CACTVS 3.385 C[C@H](C(=O)NN[C@H]1C(=O)Nc2c(C)ccc(Cl)c12)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c2c1NC(=O)C2NNC(=O)[C@@H](C)c3ccc(cc3)O)Cl

IUPAC InChI

InChI=1S/C18H18ClN3O3/c1-9-3-8-13(19)14-15(9)20-18(25)16(14)21-22-17(24)10(2)11-4-6-12(23)7-5-11/h3-8,10,16,21,23H,1-2H3,(H,20,25)(H,22,24)/t10-,16?/m0/s1

IUPAC InChI key

QYEVTRORXICGHU-VQVVDHBBSA-N
6XP

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-31

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned