Chemical Components in the PDB

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WTP : Summary

Code

WTP

One-letter code

X

Molecule name

5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.7 5-chloranyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}4-[[(2~{R})-oxolan-2-yl]methyl]pyrimidine-2,4-diamine

Formula

C20 H27 Cl N6 O

Formal charge

0

Molecular weight

402.921 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(ncc1Cl)Nc3ccc(N2CCN(C)CC2)cc3)NCC4OCCC4
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[CH]4CCCO4)n3)cc2
SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NCC4CCCO4)Cl
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC[C@H]4CCCO4)Cl

IUPAC InChI

InChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1

IUPAC InChI key

MMJSYUQCKWEFRW-QGZVFWFLSA-N
WTP

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

2020-11-11

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned