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Summary Geometry Related PDB entries

35V

Summary

Name:	4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
Formula:	C19 H25 N O5 S
Formal charge:	0
Formula weight:	379.471 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
OpenEye OEToolkits	1.7.6	4-[(1R)-2-[2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethylamino]-1-oxidanyl-ethyl]benzene-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c2)CCS
InChI	InChI	1.03	InChI=1S/C19H25NO5S/c1-24-19-10-13(2-5-18(19)25-8-9-26)6-7-20-12-17(23)14-3-4-15(21)16(22)11-14/h2-5,10-11,17,20-23,26H,6-9,12H2,1H3/t17-/m0/s1
InChIKey	InChI	1.03	ABMSPPLJHILUDP-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CCNC[C@H](O)c2ccc(O)c(O)c2)ccc1OCCS
SMILES	CACTVS	3.385	COc1cc(CCNC[CH](O)c2ccc(O)c(O)c2)ccc1OCCS
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(ccc1OCCS)CCNC[C@@H](c2ccc(c(c2)O)O)O
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(ccc1OCCS)CCNCC(c2ccc(c(c2)O)O)O

220113

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