Chemical Components in the PDB

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VB8 : Summary

Code

VB8

One-letter code

X

Molecule name

4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylsulfanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

Formula

C33 H44 N6 O2 S

Formal charge

0

Molecular weight

588.806 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSc1cc(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(c(c2)SC)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C
Canonical SMILES CACTVS 3.385 CSc1cc(CN2CCC(C)(C)CC2)ccc1C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc(c(c2)SC)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C

IUPAC InChI

InChI=1S/C33H44N6O2S/c1-32(2)13-16-38(17-14-32)21-26-10-11-27(28(18-26)42-3)31(40)35-22-33(41)12-7-15-39(23-33)30-19-29(36-24-37-30)34-20-25-8-5-4-6-9-25/h4-6,8-11,18-19,24,41H,7,12-17,20-23H2,1-3H3,(H,35,40)(H,34,36,37)/t33-/m1/s1

IUPAC InChI key

CGGPQJWTZLKAFY-MGBGTMOVSA-N
VB8

wwPDB Information

Atom count

86 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-04

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned