Chemical Components in the PDB

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70K : Summary

Code

70K

One-letter code

X

Molecule name

6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-piperidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide

Formula

C25 H29 N5 O4

Formal charge

0

Molecular weight

463.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.5 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCCC5
Canonical SMILES CACTVS 3.385 CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.5 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCCC5

IUPAC InChI

InChI=1S/C25H29N5O4/c1-28(17-5-7-18(8-6-17)29-11-13-34-14-12-29)24(32)20-15-19-21(16-22(20)31)26-27-23(19)25(33)30-9-3-2-4-10-30/h5-8,15-16,31H,2-4,9-14H2,1H3,(H,26,27)

IUPAC InChI key

XZAKFVDWQZYSCF-UHFFFAOYSA-N
70K

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-08

Last modified at

2017-11-24

Status

Released

Obsoleted

Not Assigned