Chemical Components in the PDB

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V62 : Summary

Code

V62

One-letter code

X

Molecule name

2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

Formula

C25 H32 Br2 N6 O3

Formal charge

0

Molecular weight

624.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=O)NCCCN4CCOC4=O)Br
Canonical SMILES CACTVS 3.385 Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=O)NCCCN4CCOC4=O)Br

IUPAC InChI

InChI=1S/C25H32Br2N6O3/c1-16-12-21(27)17(13-20(16)26)14-29-24-30-15-19(22(32-24)31-18-6-3-2-4-7-18)23(34)28-8-5-9-33-10-11-36-25(33)35/h12-13,15,18H,2-11,14H2,1H3,(H,28,34)(H2,29,30,31,32)

IUPAC InChI key

QHKXMFBRQDFRSF-UHFFFAOYSA-N
V62

wwPDB Information

Atom count

68 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-19

Last modified at

2021-05-14

Status

Released

Obsoleted

Not Assigned