Chemical Components in the PDB

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8QD : Summary

Code

8QD

One-letter code

X

Molecule name

(3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3alpha,5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-ol
OpenEye OEToolkits 2.0.6 (3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

Formula

C24 H33 N O

Formal charge

0

Molecular weight

351.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccncc1C=4C3(CCC5C2(CCC(O)CC2CCC5C3CC=4)C)C
SMILES CACTVS 3.385 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
SMILES OpenEye OEToolkits 2.0.6 CC12CCC(CC1CCC3C2CCC4(C3CC=C4c5cccnc5)C)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O

IUPAC InChI

InChI=1S/C24H33NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17-19,21-22,26H,5-6,8-12,14H2,1-2H3/t17-,18+,19-,21-,22-,23-,24+/m0/s1

IUPAC InChI key

UNJQRCXVHBZVTM-PFQGPGDOSA-N
8QD

wwPDB Information

Atom count

59 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-01

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned