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Summary Geometry Related PDB entries

30Z

Summary

Name:	4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL
Formula:	C18 H22 O4
Formal charge:	0
Formula weight:	302.365 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-[(2S,3S)-2,3-dimethylbutane-1,4-diyl]dibenzene-1,2-diol
OpenEye OEToolkits	1.9.2	4-[(2S,3S)-4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2
InChI	InChI	1.03	InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKey	InChI	1.03	HCZKYJDFEPMADG-RYUDHWBXSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(O)c(O)c2
SMILES	CACTVS	3.385	C[CH](Cc1ccc(O)c(O)c1)[CH](C)Cc2ccc(O)c(O)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H](Cc1ccc(c(c1)O)O)[C@@H](C)Cc2ccc(c(c2)O)O
SMILES	OpenEye OEToolkits	1.9.2	CC(Cc1ccc(c(c1)O)O)C(C)Cc2ccc(c(c2)O)O

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