Chemical Components in the PDB

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V9W : Summary

Code

V9W

One-letter code

X

Molecule name

(3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R})-3-[[5-[(4,4-dimethylpiperidin-1-yl)methyl]-1~{H}-benzimidazol-2-yl]methyl]-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-ol

Formula

C32 H41 N7 O

Formal charge

0

Molecular weight

539.714 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)CCN(CC1)Cc2ccc3[nH]c(C[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)nc3c2
SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc3c(c2)nc([nH]3)CC4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O)C
Canonical SMILES CACTVS 3.385 CC1(C)CCN(CC1)Cc2ccc3[nH]c(C[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)nc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)Cc2ccc3c(c2)nc([nH]3)C[C@@]4(CCCN(C4)c5cc(ncn5)NCc6ccccc6)O)C

IUPAC InChI

InChI=1S/C32H41N7O/c1-31(2)12-15-38(16-13-31)21-25-9-10-26-27(17-25)37-29(36-26)19-32(40)11-6-14-39(22-32)30-18-28(34-23-35-30)33-20-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,40H,6,11-16,19-22H2,1-2H3,(H,36,37)(H,33,34,35)/t32-/m1/s1

IUPAC InChI key

YTMRIXJBQMOKPZ-JGCGQSQUSA-N
V9W

wwPDB Information

Atom count

81 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-03

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned