Chemical Components in the PDB

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NK3 : Summary

Code

NK3

One-letter code

X

Molecule name

OTS964

Systematic names

ProgramVersionName
ACDLabs 12.01 (9aM)-9-{4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl}-8-hydroxy-6-methylthieno[2,3-c]quinolin-4(5H)-one
OpenEye OEToolkits 2.0.7 9-[4-[(2~{R})-1-(dimethylamino)propan-2-yl]phenyl]-6-methyl-8-oxidanyl-5~{H}-thieno[2,3-c]quinolin-4-one

Formula

C23 H24 N2 O2 S

Formal charge

0

Molecular weight

392.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)CC(C)c1ccc(cc1)c1c2c(NC(=O)c3sccc32)c(C)cc1O
SMILES CACTVS 3.385 C[CH](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4c23
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)C(C)CN(C)C)O
Canonical SMILES CACTVS 3.385 C[C@@H](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4c23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)[C@@H](C)CN(C)C)O

IUPAC InChI

InChI=1S/C23H24N2O2S/c1-13-11-18(26)19(16-7-5-15(6-8-16)14(2)12-25(3)4)20-17-9-10-28-22(17)23(27)24-21(13)20/h5-11,14,26H,12H2,1-4H3,(H,24,27)/t14-/m0/s1

IUPAC InChI key

XCFRUAOZMVFDPQ-AWEZNQCLSA-N
NK3

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-05

Last modified at

2022-10-21

Status

Released

Obsoleted

Not Assigned