Chemical Components in the PDB

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6XW : Summary

Code

6XW

One-letter code

X

Molecule name

5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 5-(5-azanylpyridin-3-yl)-8-[[(3~{R},4~{R})-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1~{H}-1,7-naphthyridin-2-one

Formula

C25 H32 N6 O4 S

Formal charge

0

Molecular weight

512.624 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=Cc2c(NC1=O)c(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
SMILES OpenEye OEToolkits 2.0.5 CC1=Cc2c(cnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O)(=O)CC4)c5cc(cnc5)N
Canonical SMILES CACTVS 3.385 CC1=Cc2c(NC1=O)c(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
Canonical SMILES OpenEye OEToolkits 2.0.5 CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCNC[C@H]3OCC4CCS(=O)(=O)CC4)c5cc(cnc5)N

IUPAC InChI

InChI=1S/C25H32N6O4S/c1-15-8-19-20(17-9-18(26)11-28-10-17)12-29-24(23(19)31-25(15)32)30-21-2-5-27-13-22(21)35-14-16-3-6-36(33,34)7-4-16/h8-12,16,21-22,27H,2-7,13-14,26H2,1H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1

IUPAC InChI key

BTPIXSXGFYUFSV-FGZHOGPDSA-N
6XW

wwPDB Information

Atom count

68 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-18

Last modified at

2016-08-24

Status

Released

Obsoleted

Not Assigned