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Summary Geometry Related PDB entries

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Summary

Name:	4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
Formula:	C18 H23 N O4
Formal charge:	0
Formula weight:	317.38 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]benzene-1,2-diol
OpenEye OEToolkits	1.7.6	4-[(1R)-2-[[1-(4-hydroxyphenyl)-2-methyl-propan-2-yl]amino]-1-oxidanyl-ethyl]benzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)cc2
InChI	InChI	1.03	InChI=1S/C18H23NO4/c1-18(2,10-12-3-6-14(20)7-4-12)19-11-17(23)13-5-8-15(21)16(22)9-13/h3-9,17,19-23H,10-11H2,1-2H3/t17-/m0/s1
InChIKey	InChI	1.03	CTXHFGIUMIBAFO-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2ccc(O)c(O)c2
SMILES	CACTVS	3.385	CC(C)(Cc1ccc(O)cc1)NC[CH](O)c2ccc(O)c(O)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(c2)O)O)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(Cc1ccc(cc1)O)NCC(c2ccc(c(c2)O)O)O

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