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Summary Geometry Related PDB entries

77M

Summary

Name:	N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Formula:	C23 H20 F N O6 S
Formal charge:	0
Formula weight:	457.471 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits	1.7.6	N-[2-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCSCC(c3cc(c(cc3)O)O)=O)O)O
InChI	InChI	1.03	InChI=1S/C23H20FNO6S/c24-16-4-1-13(2-5-16)15-9-17(22(30)20(28)11-15)23(31)25-7-8-32-12-21(29)14-3-6-18(26)19(27)10-14/h1-6,9-11,26-28,30H,7-8,12H2,(H,25,31)
InChIKey	InChI	1.03	HAURVZGCSFOKBL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3
SMILES	CACTVS	3.385	Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c(c3)O)O)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c(c3)O)O)F

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