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3NX : Summary

Code

3NX

One-letter code

X

Molecule name

3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3alpha,8alpha)-3-hydroxy-17-(pyridin-3-yl)androsta-5,16-diene-6-carboxamide
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-carboxamide

Formula

C25 H32 N2 O2

Formal charge

0

Molecular weight

392.534 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C4=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)=O
SMILES OpenEye OEToolkits 1.7.6 CC12CCC(CC1=C(CC3C2CCC4(C3CC=C4c5cccnc5)C)C(=O)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)=O
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(=O)N)O

IUPAC InChI

InChI=1S/C25H32N2O2/c1-24-10-8-21-17(20(24)6-5-19(24)15-4-3-11-27-14-15)13-18(23(26)29)22-12-16(28)7-9-25(21,22)2/h3-5,11,14,16-17,20-21,28H,6-10,12-13H2,1-2H3,(H2,26,29)/t16-,17-,20-,21-,24+,25+/m0/s1

IUPAC InChI key

CPGOQTKJUPLDPD-ACAUBTHISA-N
3NX

wwPDB Information

Atom count

61 (29 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