Chemical Components in the PDB

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1V5 : Summary

Code

1V5

One-letter code

X

Molecule name

N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[1-(4-fluorophenyl)cyclopropyl]-4-[(trans-4-hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide
OpenEye OEToolkits 1.7.6 N-[1-(4-fluorophenyl)cyclopropyl]-4-[(4-oxidanylcyclohexyl)amino]imidazo[1,2-a]quinoxaline-8-carboxamide

Formula

C26 H26 F N5 O2

Formal charge

0

Molecular weight

459.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C6(NC(=O)c3ccc2nc(c4nccn4c2c3)NC5CCC(O)CC5)CC6
SMILES CACTVS 3.370 O[CH]1CC[CH](CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)c6ccc(F)cc6
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C2(CC2)NC(=O)c3ccc4c(c3)n5ccnc5c(n4)NC6CCC(CC6)O)F
Canonical SMILES CACTVS 3.370 O[C@@H]1CC[C@H](CC1)Nc2nc3ccc(cc3n4ccnc24)C(=O)NC5(CC5)c6ccc(F)cc6
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C2(CC2)NC(=O)c3ccc4c(c3)n5ccnc5c(n4)NC6CCC(CC6)O)F

IUPAC InChI

InChI=1S/C26H26FN5O2/c27-18-4-2-17(3-5-18)26(11-12-26)31-25(34)16-1-10-21-22(15-16)32-14-13-28-24(32)23(30-21)29-19-6-8-20(33)9-7-19/h1-5,10,13-15,19-20,33H,6-9,11-12H2,(H,29,30)(H,31,34)/t19-,20-

IUPAC InChI key

MFJOWCFANZXQBU-MXVIHJGJSA-N
1V5

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

2013-06-14

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned