Chemical Components in the PDB

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YA2 : Summary

Code

YA2

One-letter code

X

Molecule name

(1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.7.6 (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3R)-3-butyl-5-ethyl-5-oxidanyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

Formula

C32 H54 O3

Formal charge

0

Molecular weight

486.769 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC3C(=C)\C(O)C/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3
SMILES CACTVS 3.385 CCCC[CH](CC(O)(CC)CC)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
SMILES OpenEye OEToolkits 1.7.6 CCCCC(CC(CC)(CC)O)C(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
Canonical SMILES CACTVS 3.385 CCCC[C@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCC[C@H](CC(CC)(CC)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

IUPAC InChI

InChI=1S/C32H54O3/c1-7-10-12-26(21-32(35,8-2)9-3)22(4)27-16-17-28-25(13-11-18-31(27,28)6)15-14-24-19-29(33)23(5)30(34)20-24/h14-15,22,26-30,33-35H,5,7-13,16-21H2,1-4,6H3/b25-15+/t22-,26-,27-,28+,29-,30-,31-/m1/s1

IUPAC InChI key

OILLQCLQUXHGBN-ZVBNMKQKSA-N
YA2

wwPDB Information

Atom count

89 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-02

Last modified at

2014-06-06

Status

Released

Obsoleted

Not Assigned