Chemical Components in the PDB

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24R : Summary

Code

24R

One-letter code

X

Molecule name

N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
OpenEye OEToolkits 1.7.2 N-[(1S,2R)-2-azanylcyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

Formula

C21 H23 N7 O S

Formal charge

0

Molecular weight

421.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c4scc(c3cnn2cc(c1cn(nc1)C)cnc23)c4)NC5CCCCC5N
SMILES CACTVS 3.370 Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[CH]5CCCC[CH]5N
SMILES OpenEye OEToolkits 1.7.2 Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)NC5CCCCC5N
Canonical SMILES CACTVS 3.370 Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[C@H]5CCCC[C@H]5N
Canonical SMILES OpenEye OEToolkits 1.7.2 Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)N[C@H]5CCCC[C@H]5N

IUPAC InChI

InChI=1S/C21H23N7OS/c1-27-10-15(8-24-27)14-7-23-20-16(9-25-28(20)11-14)13-6-19(30-12-13)21(29)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H,26,29)/t17-,18+/m1/s1

IUPAC InChI key

LYADGAGFYYXXIO-MSOLQXFVSA-N
24R

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-16

Last modified at

2016-02-12

Status

Released

Obsoleted

Not Assigned