Chemical Components in the PDB

pdbe.org/chem
spacer

2GN : Summary

Code

2GN

One-letter code

X

Molecule name

N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dichloro-N-{3-cyano-6-[4-(2H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-5-(morpholin-4-ylsulfonyl)benzamide
OpenEye OEToolkits 1.9.2 2,4-bis(chloranyl)-N-[3-cyano-6-[[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide

Formula

C27 H24 Cl2 N8 O4 S2

Formal charge

0

Molecular weight

659.567 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc6ccc(c5nnnn5)cc6
SMILES CACTVS 3.385 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N)Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOCC6
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)c6n[nH]nn6
Canonical SMILES CACTVS 3.385 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CN(CCc3c2C#N)Cc4ccc(cc4)c5n[nH]nn5)[S](=O)(=O)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)c6n[nH]nn6

IUPAC InChI

InChI=1S/C27H24Cl2N8O4S2/c28-21-12-22(29)24(43(39,40)37-7-9-41-10-8-37)11-19(21)26(38)31-27-20(13-30)18-5-6-36(15-23(18)42-27)14-16-1-3-17(4-2-16)25-32-34-35-33-25/h1-4,11-12H,5-10,14-15H2,(H,31,38)(H,32,33,34,35)

IUPAC InChI key

KXJHJZRFLLSTJD-UHFFFAOYSA-N
2GN

wwPDB Information

Atom count

67 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-05

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned