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Summary Geometry Related PDB entries

D4O

Summary

Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C17 H22 O4
Formal charge:	0
Formula weight:	290.354 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1
InChIKey	InChI	1.03	ZGIJWPKFHHUCIH-MJVIPROJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2
SMILES	CACTVS	3.385	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCC(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O

222624

数据于2024-07-17公开中

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