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Summary Geometry Related PDB entries

MNK

Summary

Name:	(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one
Formula:	C15 H18 O3
Formal charge:	0
Formula weight:	246.302 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one
OpenEye OEToolkits	1.7.0	(3S)-7,9-dihydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(O)=CC(=C2C(=C1O)CCC(C(=C)\C)C2)C
SMILES_CANONICAL	CACTVS	3.370	CC(=C)[C@H]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O
SMILES	CACTVS	3.370	CC(=C)[CH]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC1=C2C[C@H](CCC2=C(C(=O)C(=C1)O)O)C(=C)C
SMILES	OpenEye OEToolkits	1.7.0	CC1=C2CC(CCC2=C(C(=O)C(=C1)O)O)C(=C)C
InChI	InChI	1.03	InChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)/t10-/m0/s1
InChIKey	InChI	1.03	XZCVMNQLRNHDOD-JTQLQIEISA-N

222415

数据于2024-07-10公开中

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