Chemical Components in the PDB

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YW2 : Summary

Code

YW2

One-letter code

X

Molecule name

(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.9.2 (1R,3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(5S)-5-(1-adamantyl)-5-oxidanyl-penta-1,3-diynyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

Formula

C34 H44 O3

Formal charge

0

Molecular weight

500.711 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C
SMILES CACTVS 3.385 C[C]12CCCC(=CC=C3C[CH](O)C(=C)[CH](O)C3)[CH]1CC[CH]2C#CC#C[CH](O)C45CC6CC(CC(C6)C4)C5
SMILES OpenEye OEToolkits 1.9.2 CC12CCCC(=CC=C3CC(C(=C)C(C3)O)O)C1CCC2C#CC#CC(C45CC6CC(C4)CC(C6)C5)O
Canonical SMILES CACTVS 3.385 C[C@]12CCCC(=C/C=C/3C[C@@H](O)C(=C)[C@H](O)C/3)\[C@@H]1CC[C@@H]2C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@]12CCC/C(=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)/[C@@H]1CC[C@@H]2C#CC#C[C@H](C45CC6CC(C4)CC(C6)C5)O

IUPAC InChI

InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1

IUPAC InChI key

BFGRTJZGAMDLML-XMEPBAHGSA-N
YW2

wwPDB Information

Atom count

81 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-02

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned