Chemical Components in the PDB

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1NK : Summary

Code

1NK

One-letter code

X

Molecule name

2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
OpenEye OEToolkits 1.7.6 2-[2-[(1-azanylisoquinolin-6-yl)carbamoyl]-6-methoxy-pyridin-3-yl]-5-[[(2S)-3,3-dimethyl-1-oxidanyl-butan-2-yl]carbamoyl]benzoic acid

Formula

C30 H31 N5 O6

Formal charge

0

Molecular weight

557.597 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(C(=O)NC(C(C)(C)C)CO)ccc1c2ccc(OC)nc2C(=O)Nc4cc3ccnc(c3cc4)N
SMILES CACTVS 3.370 COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc4c(N)nccc4c3
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc4c(c3)ccnc4N)OC
Canonical SMILES CACTVS 3.370 COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc4c(N)nccc4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)[C@@H](CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc4c(c3)ccnc4N)OC

IUPAC InChI

InChI=1S/C30H31N5O6/c1-30(2,3)23(15-36)34-27(37)17-5-7-20(22(14-17)29(39)40)21-9-10-24(41-4)35-25(21)28(38)33-18-6-8-19-16(13-18)11-12-32-26(19)31/h5-14,23,36H,15H2,1-4H3,(H2,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m1/s1

IUPAC InChI key

GCBXPOHPNDVIFD-HSZRJFAPSA-N
1NK

wwPDB Information

Atom count

72 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-05

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned