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Summary Geometry Related PDB entries

SDT

Summary

Name:	3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
Synonyms:	3,4-dhsa
Formula:	C19 H24 O4
Formal charge:	0
Formula weight:	316.391 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
OpenEye OEToolkits	1.5.0	(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3C(CCc1c(ccc(O)c1O)C)C2C(C(=O)CC2)(CC3)C
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(O)c(O)c1CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CCC2=O
SMILES	CACTVS	3.341	Cc1ccc(O)c(O)c1CC[CH]2[CH]3CCC(=O)[C]3(C)CCC2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(c(c1CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C)O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(c(c1CCC2C3CCC(=O)C3(CCC2=O)C)O)O
InChI	InChI	1.03	InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1
InChIKey	InChI	1.03	YUHVBHDSVLKFNI-NJSLBKSFSA-N

218500

PDB entries from 2024-04-17

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