Chemical Components in the PDB

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CJT : Summary

Code

CJT

One-letter code

X

Molecule name

4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide

Formula

C21 H32 N6 O

Formal charge

0

Molecular weight

384.518 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc([CH]4CC[CH](CC4)C(N)=O)c23
SMILES OpenEye OEToolkits 2.0.6 CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCC(CC4)C(=O)N
Canonical SMILES CACTVS 3.385 CN(C)[C@@H]1CC[C@H](CC1)Nc2ncnc3[nH]cc([C@@H]4CC[C@H](CC4)C(N)=O)c23
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCC(CC4)C(=O)N

IUPAC InChI

InChI=1S/C21H32N6O/c1-27(2)16-9-7-15(8-10-16)26-21-18-17(11-23-20(18)24-12-25-21)13-3-5-14(6-4-13)19(22)28/h11-16H,3-10H2,1-2H3,(H2,22,28)(H2,23,24,25,26)/t13-,14-,15-,16-

IUPAC InChI key

APLFXDJBXZUPOM-BIAGXBKMSA-N
CJT

wwPDB Information

Atom count

60 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-28

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned