U7P

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

Created:	2020-04-30
Last modified:	2021-05-05

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1 entries where U7P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	5
Bond Count	59
Aromatic Bond Count	6

2D diagram of U7P

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Chemical Component Summary
Name	(8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one
Synonyms	3-keto-delta4-abiraterone analog
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	347.493
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	GYJZZAJJENTSTP-NHFPKVKZSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL132778
PubChem	196941
ChEMBL	CHEMBL132778

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.