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3NR : Summary

Code

3NR

One-letter code

X

Molecule name

6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3alpha,8alpha)-3-hydroxy-17-(pyridin-3-yl)androsta-5,16-diene-6-carbonitrile
OpenEye OEToolkits 1.7.6 (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile

Formula

C25 H30 N2 O

Formal charge

0

Molecular weight

374.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C
SMILES CACTVS 3.385 C[C]12CC[CH](O)CC1=C(C[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5)C#N
SMILES OpenEye OEToolkits 1.7.6 CC12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C)C#N)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H](O)CC1=C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]12CC[C@@H](CC1=C(C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)C#N)O

IUPAC InChI

InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1

IUPAC InChI key

XMYHDPOWFDNIDA-SQRYLOHGSA-N
3NR

wwPDB Information

Atom count

58 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-26

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned