Chemical Components in the PDB

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1RK : Summary

Code

1RK

One-letter code

X

Molecule name

6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxidanylidene-spiro[3H-1,5-benzoxazepine-2,4'-oxane]-5-yl]methyl]naphthalene-2-carboxylic acid

Formula

C30 H33 N3 O7

Formal charge

0

Molecular weight

547.599 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc2c(c1)ccc(OC)c2CN3c5c(OC4(C(C3=O)NC(=O)C(NC)C)CCOCC4)cccc5
SMILES CACTVS 3.370 CN[CH](C)C(=O)N[CH]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)NC1C(=O)N(c2ccccc2OC13CCOCC3)Cc4c5ccc(cc5ccc4OC)C(=O)O)NC
Canonical SMILES CACTVS 3.370 CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c4ccccc4OC15CCOCC5
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)N[C@@H]1C(=O)N(c2ccccc2OC13CCOCC3)Cc4c5ccc(cc5ccc4OC)C(=O)O)NC

IUPAC InChI

InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1

IUPAC InChI key

PXBQMHIHZVFKSD-HFJWLAOPSA-N
1RK

wwPDB Information

Atom count

73 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-08

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned