Chemical Components in the PDB

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VH7 : Summary

Code

VH7

One-letter code

X

Molecule name

N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-2-phenyl-imidazo[1,2-a]pyridine-6-carboxamide

Formula

C23 H27 N3 O2

Formal charge

0

Molecular weight

377.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(CCC(C(C)(O)C)C1)NC(=O)c4ccc2n(cc(n2)c3ccccc3)c4
SMILES CACTVS 3.385 CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1CCC(CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4)O
Canonical SMILES CACTVS 3.385 CC(C)(O)[C@@H]1CC[C@H](CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C1CCC(CC1)NC(=O)c2ccc3nc(cn3c2)c4ccccc4)O

IUPAC InChI

InChI=1S/C23H27N3O2/c1-23(2,28)18-9-11-19(12-10-18)24-22(27)17-8-13-21-25-20(15-26(21)14-17)16-6-4-3-5-7-16/h3-8,13-15,18-19,28H,9-12H2,1-2H3,(H,24,27)/t18-,19-

IUPAC InChI key

GOQZMCCBUBCPNK-WGSAOQKQSA-N
VH7

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-12

Last modified at

2021-05-21

Status

Released

Obsoleted

Not Assigned