Chemical Components in the PDB

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EQI : Summary

Code

EQI

One-letter code

X

Molecule name

EQUILIN

Systematic names

ProgramVersionName
ACDLabs 10.04 3-hydroxyestra-1,3,5(10),7-tetraen-17-one
OpenEye OEToolkits 1.5.0 (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

Formula

C18 H20 O2

Formal charge

0

Molecular weight

268.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3CCC4C2=CCc1c(ccc(O)c1)C2CCC34C
SMILES CACTVS 3.341 C[C]12CC[CH]3C(=CCc4cc(O)ccc34)[CH]1CCC2=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3c4ccc(cc4CC=C3C1CCC2=O)O
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)O

IUPAC InChI

InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1

IUPAC InChI key

WKRLQDKEXYKHJB-HFTRVMKXSA-N
EQI

wwPDB Information

Atom count

40 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-12-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned