Chemical Components in the PDB

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7IH : Summary

Code

7IH

One-letter code

X

Molecule name

N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[4-[(7~{R})-4-oxidanylidene-7-propan-2-yl-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl]cyclopropanecarboxamide

Formula

C18 H21 N5 O2

Formal charge

0

Molecular weight

339.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C1CNC(=O)c2cc(nn12)c1ccnc(NC(=O)C2CC2)c1
SMILES CACTVS 3.385 CC(C)[CH]1CNC(=O)c2cc(nn12)c3ccnc(NC(=O)C4CC4)c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C1CNC(=O)c2n1nc(c2)c3ccnc(c3)NC(=O)C4CC4
Canonical SMILES CACTVS 3.385 CC(C)[C@@H]1CNC(=O)c2cc(nn12)c3ccnc(NC(=O)C4CC4)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H]1CNC(=O)c2n1nc(c2)c3ccnc(c3)NC(=O)C4CC4

IUPAC InChI

InChI=1S/C18H21N5O2/c1-10(2)15-9-20-18(25)14-8-13(22-23(14)15)12-5-6-19-16(7-12)21-17(24)11-3-4-11/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,25)(H,19,21,24)/t15-/m0/s1

IUPAC InChI key

WBVXVMNKRUXMBF-HNNXBMFYSA-N
7IH

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-12

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned