Chemical Components in the PDB

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21L : Summary

Code

21L

One-letter code

X

Molecule name

methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate
OpenEye OEToolkits 1.7.6 methyl 3-[4-[[[(9aS)-8-ethanoyl-3-methoxy-9a-methyl-1,7-bis(oxidanyl)-9-oxidanylidene-dibenzofuran-4-yl]carbonylamino]methyl]naphthalen-2-yl]propanoate

Formula

C32 H29 N O9

Formal charge

0

Molecular weight

571.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)CCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
SMILES CACTVS 3.370 COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C]34C)O)c5ccccc5c1
SMILES OpenEye OEToolkits 1.7.6 CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCC(=O)OC)OC)O)C)O
Canonical SMILES CACTVS 3.370 COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCC(=O)OC)OC)O)C)O

IUPAC InChI

InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)38)28-22(36)13-23(40-3)27(29(28)42-24)31(39)33-15-19-12-17(9-10-25(37)41-4)11-18-7-5-6-8-20(18)19/h5-8,11-14,35-36H,9-10,15H2,1-4H3,(H,33,39)/t32-/m1/s1

IUPAC InChI key

BLDDPMYSIQFXOT-JGCGQSQUSA-N
21L

wwPDB Information

Atom count

71 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-17

Last modified at

2012-01-27

Status

Released

Obsoleted

Not Assigned