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Summary Geometry Related PDB entries

Y52

Summary

Name:	methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
Formula:	C20 H19 N O4 S2
Formal charge:	0
Formula weight:	401.499 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
OpenEye OEToolkits	1.9.2	methyl (E)-3-methoxy-2-[2-[(5-methoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)\C(=C\OC)c1ccccc1CSc2nc3cc(OC)ccc3s2
InChI	InChI	1.03	InChI=1S/C20H19NO4S2/c1-23-11-16(19(22)25-3)15-7-5-4-6-13(15)12-26-20-21-17-10-14(24-2)8-9-18(17)27-20/h4-11H,12H2,1-3H3/b16-11+
InChIKey	InChI	1.03	OMGAIUZPUSZZME-LFIBNONCSA-N
SMILES_CANONICAL	CACTVS	3.385	CO/C=C(/C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
SMILES	CACTVS	3.385	COC=C(C(=O)OC)c1ccccc1CSc2sc3ccc(OC)cc3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/C(=O)OC
SMILES	OpenEye OEToolkits	1.9.2	COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)OC

218853

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