Chemical Components in the PDB

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CZ4 : Summary

Code

CZ4

One-letter code

X

Molecule name

5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.4 5-chloranyl-~{N}2-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxy-phenyl]-~{N}4-(1-methyl-3-propan-2-ylsulfonyl-pyrazol-4-yl)pyrimidine-2,4-diamine

Formula

C27 H38 Cl N7 O3 S

Formal charge

0

Molecular weight

576.154 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(Nc2ncc(Cl)c(Nc1c(S(=O)(=O)C(C)C)nn(c1)C)n2)cc(c(cc3OC(C)C)C4CCN(C)CC4)C
SMILES CACTVS 3.385 CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(C)nc4[S](=O)(=O)C(C)C)n3
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3ncc(c(n3)Nc4cn(nc4S(=O)(=O)C(C)C)C)Cl
Canonical SMILES CACTVS 3.385 CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(C)nc4[S](=O)(=O)C(C)C)n3
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3ncc(c(n3)Nc4cn(nc4S(=O)(=O)C(C)C)C)Cl

IUPAC InChI

InChI=1S/C27H38ClN7O3S/c1-16(2)38-24-13-20(19-8-10-34(6)11-9-19)18(5)12-22(24)31-27-29-14-21(28)25(32-27)30-23-15-35(7)33-26(23)39(36,37)17(3)4/h12-17,19H,8-11H2,1-7H3,(H2,29,30,31,32)

IUPAC InChI key

CNIWZQPSVDYFSY-UHFFFAOYSA-N
CZ4

wwPDB Information

Atom count

77 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-10

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned