Chemical Components in the PDB

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U7P : Summary

Code

U7P

One-letter code

X

Molecule name

(8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one

Synonyms

3-keto-delta4-abiraterone analog

Systematic names

ProgramVersionName
ACDLabs 12.01 (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one
OpenEye OEToolkits 2.0.7 (8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

Formula

C24 H29 N O

Formal charge

0

Molecular weight

347.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C35C2C(C)(C(c1cnccc1)=CC2)CCC3C4(C(=CC(=O)CC4)CC5)C
SMILES CACTVS 3.385 C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
SMILES OpenEye OEToolkits 2.0.7 CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4c5cccnc5)C
Canonical SMILES CACTVS 3.385 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C

IUPAC InChI

InChI=1S/C24H29NO/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/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1

IUPAC InChI key

GYJZZAJJENTSTP-NHFPKVKZSA-N
U7P

wwPDB Information

Atom count

55 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-30

Last modified at

2021-04-30

Status

Released

Obsoleted

Not Assigned