Chemical Components in the PDB

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82B : Summary

Code

82B

One-letter code

X

Molecule name

3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-2',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide
OpenEye OEToolkits 1.9.2 3-[(4-bromanyl-1-methyl-pyrrol-2-yl)carbonylamino]-N-[(1S)-1-phenyl-2-pyrrolidin-1-yl-ethyl]spiro[2,4-dihydropyrrolo[3,4-c]pyrazole-6,1'-cyclopropane]-5-carboxamide

Formula

C26 H30 Br N7 O2

Formal charge

0

Molecular weight

552.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(n(c1)C)C(=O)Nc2c5c(nn2)C6(N(C(=O)NC(c3ccccc3)CN4CCCC4)C5)CC6
SMILES CACTVS 3.385 Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[CH](CN4CCCC4)c5ccccc5)C36CC6
SMILES OpenEye OEToolkits 1.9.2 Cn1cc(cc1C(=O)Nc2c3c(n[nH]2)C4(CC4)N(C3)C(=O)NC(CN5CCCC5)c6ccccc6)Br
Canonical SMILES CACTVS 3.385 Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN4CCCC4)c5ccccc5)C36CC6
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cc(cc1C(=O)Nc2c3c(n[nH]2)C4(CC4)N(C3)C(=O)N[C@H](CN5CCCC5)c6ccccc6)Br

IUPAC InChI

InChI=1S/C26H30BrN7O2/c1-32-14-18(27)13-21(32)24(35)29-23-19-15-34(26(9-10-26)22(19)30-31-23)25(36)28-20(16-33-11-5-6-12-33)17-7-3-2-4-8-17/h2-4,7-8,13-14,20H,5-6,9-12,15-16H2,1H3,(H,28,36)(H2,29,30,31,35)/t20-/m1/s1

IUPAC InChI key

FWWFONGGISSNJV-HXUWFJFHSA-N
82B

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-30

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned