Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O8Q : Summary

Code

O8Q

One-letter code

X

Molecule name

5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

Formula

C36 H41 Cl N6 O3

Formal charge

0

Molecular weight

641.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)NCCc5ccc(cc5)Cl)N
Canonical SMILES CACTVS 3.385 Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)NCCc5ccc(cc5)Cl)N

IUPAC InChI

InChI=1S/C36H41ClN6O3/c37-29-18-13-26(14-19-29)21-22-39-36(46)32(20-15-25-7-3-1-4-8-25)42-34(44)28-16-11-27(12-17-28)23-40-35(45)31-24-41-43(33(31)38)30-9-5-2-6-10-30/h2,5-6,9-14,16-19,24-25,32H,1,3-4,7-8,15,20-23,38H2,(H,39,46)(H,40,45)(H,42,44)/t32-/m0/s1

IUPAC InChI key

ODDDHFFTESWGNQ-YTTGMZPUSA-N
O8Q

wwPDB Information

Atom count

87 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-24

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned