Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EOJ : Summary

Code

EOJ

One-letter code

X

Molecule name

1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-chlorophenyl)-4-methyl-N-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl][1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-(1-adamantyl)-1-(2-chlorophenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Formula

C27 H26 Cl N5 O

Formal charge

0

Molecular weight

471.981 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C3(CC2CC(CC1C2)C3)NC(c4cc7c(cc4)nc(c6nnc(c5ccccc5Cl)n67)C)=O
SMILES CACTVS 3.385 Cc1nc2ccc(cc2n3c1nnc3c4ccccc4Cl)C(=O)NC56CC7CC(CC(C7)C5)C6
SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7ccccc7Cl
Canonical SMILES CACTVS 3.385 Cc1nc2ccc(cc2n3c1nnc3c4ccccc4Cl)C(=O)NC56CC7CC(CC(C7)C5)C6
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC45CC6CC(C4)CC(C6)C5)c7ccccc7Cl

IUPAC InChI

InChI=1S/C27H26ClN5O/c1-15-24-31-32-25(20-4-2-3-5-21(20)28)33(24)23-11-19(6-7-22(23)29-15)26(34)30-27-12-16-8-17(13-27)10-18(9-16)14-27/h2-7,11,16-18H,8-10,12-14H2,1H3,(H,30,34)/t16-,17+,18-,27-

IUPAC InChI key

VBASCDWTSVURPU-HYVKCOOLSA-N
EOJ

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-24

Last modified at

2018-08-10

Status

Released

Obsoleted

Not Assigned