Chemical Components in the PDB

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9RZ : Summary

Code

9RZ

One-letter code

X

Molecule name

3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide

Formula

C26 H31 N5 O5

Formal charge

0

Molecular weight

493.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH]1CCCN(C1)C(=O)c2n[nH]c3cc(O)c(cc23)C(=O)N(C)c4ccc(cc4)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)[nH]nc4C(=O)N5CCCC(C5)OC
Canonical SMILES CACTVS 3.385 CO[C@H]1CCCN(C1)C(=O)c2n[nH]c3cc(O)c(cc23)C(=O)N(C)c4ccc(cc4)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)[nH]nc4C(=O)N5CCC[C@@H](C5)OC

IUPAC InChI

InChI=1S/C26H31N5O5/c1-29(17-5-7-18(8-6-17)30-10-12-36-13-11-30)25(33)21-14-20-22(15-23(21)32)27-28-24(20)26(34)31-9-3-4-19(16-31)35-2/h5-8,14-15,19,32H,3-4,9-13,16H2,1-2H3,(H,27,28)/t19-/m0/s1

IUPAC InChI key

RSPZSUZMTGTRAT-IBGZPJMESA-N
9RZ

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-05

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned