Chemical Components in the PDB

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BJZ : Summary

Code

BJZ

One-letter code

X

Molecule name

6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid
OpenEye OEToolkits 1.7.0 6-[(5S,6R)-6-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.4]nonan-8-yl]pyridine-3-carboxylic acid

Formula

C26 H19 Cl2 N5 O4

Formal charge

0

Molecular weight

536.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(nc1)N5CC(c2ccc(C#N)cc2)C3(C(=O)N(C(=O)N3C)c4cc(Cl)cc(Cl)c4)C5
SMILES CACTVS 3.370 CN1C(=O)N(C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5
SMILES OpenEye OEToolkits 1.7.0 CN1C(=O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl
Canonical SMILES CACTVS 3.370 CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl

IUPAC InChI

InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1

IUPAC InChI key

LILGMDXLRPEBNH-HFZDXXHNSA-N
BJZ

wwPDB Information

Atom count

56 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned