Chemical Components in the PDB

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Y10 : Summary

Code

Y10

One-letter code

X

Molecule name

(E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S,5R,6E)-N-(2,3-dihydro-1H-inden-2-yl)-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
OpenEye OEToolkits 1.7.6 (E,2R,3R,4S,5R)-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

Formula

C21 H31 N O5

Formal charge

0

Molecular weight

377.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC2Cc1ccccc1C2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
SMILES CACTVS 3.370 CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NC1Cc2ccccc2C1
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)C=CC(C(C(C(C(=O)NC1Cc2ccccc2C1)OC)O)O)O
Canonical SMILES CACTVS 3.370 CO[C@H]([C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C)C(=O)NC1Cc2ccccc2C1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NC1Cc2ccccc2C1)OC)O)O)O

IUPAC InChI

InChI=1S/C21H31NO5/c1-21(2,3)10-9-16(23)17(24)18(25)19(27-4)20(26)22-15-11-13-7-5-6-8-14(13)12-15/h5-10,15-19,23-25H,11-12H2,1-4H3,(H,22,26)/b10-9+/t16-,17+,18-,19-/m1/s1

IUPAC InChI key

XTHOIFAGDPGJPZ-PQQJDVFMSA-N
Y10

wwPDB Information

Atom count

58 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-15

Last modified at

2012-06-17

Status

Released

Obsoleted

Not Assigned