Chemical Components in the PDB

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9GS : Summary

Code

9GS

One-letter code

X

Molecule name

5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide
OpenEye OEToolkits 2.0.6 5-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-~{N}-[(4-ethylsulfonylphenyl)methyl]spiro[2~{H}-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

Formula

C29 H33 N5 O4 S

Formal charge

0

Molecular weight

547.668 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)CNC(=O)N4CC2(CCCC2)c3nc(ccc34)c5c(OC)ncnc5C6CC6)S(CC)(=O)=O
SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c4nc(ccc24)c5c(OC)ncnc5C6CC6)cc1
SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CNC(=O)N2CC3(CCCC3)c4c2ccc(n4)c5c(ncnc5OC)C6CC6
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c4nc(ccc24)c5c(OC)ncnc5C6CC6)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCS(=O)(=O)c1ccc(cc1)CNC(=O)N2CC3(CCCC3)c4c2ccc(n4)c5c(ncnc5OC)C6CC6

IUPAC InChI

InChI=1S/C29H33N5O4S/c1-3-39(36,37)21-10-6-19(7-11-21)16-30-28(35)34-17-29(14-4-5-15-29)26-23(34)13-12-22(33-26)24-25(20-8-9-20)31-18-32-27(24)38-2/h6-7,10-13,18,20H,3-5,8-9,14-17H2,1-2H3,(H,30,35)

IUPAC InChI key

PWIXSNKHPMGRRW-UHFFFAOYSA-N
9GS

wwPDB Information

Atom count

72 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-10

Last modified at

2018-05-11

Status

Released

Obsoleted

Not Assigned