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Summary Geometry Related PDB entries

819

Summary

Name:	ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
Formula:	C21 H24 N4 O4 S
Formal charge:	0
Formula weight:	428.505 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
OpenEye OEToolkits	1.5.0	ethyl N-[[4-[3-(2,4-dihydroxy-5-propan-2-yl-phenyl)-5-sulfanyl-1,2,4-triazol-4-yl]phenyl]methyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC)NCc3ccc(n1c(nnc1S)c2cc(c(O)cc2O)C(C)C)cc3
SMILES_CANONICAL	CACTVS	3.341	CCOC(=O)NCc1ccc(cc1)n2c(S)nnc2c3cc(C(C)C)c(O)cc3O
SMILES	CACTVS	3.341	CCOC(=O)NCc1ccc(cc1)n2c(S)nnc2c3cc(C(C)C)c(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOC(=O)NCc1ccc(cc1)n2c(nnc2S)c3cc(c(cc3O)O)C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)NCc1ccc(cc1)n2c(nnc2S)c3cc(c(cc3O)O)C(C)C
InChI	InChI	1.03	InChI=1S/C21H24N4O4S/c1-4-29-21(28)22-11-13-5-7-14(8-6-13)25-19(23-24-20(25)30)16-9-15(12(2)3)17(26)10-18(16)27/h5-10,12,26-27H,4,11H2,1-3H3,(H,22,28)(H,24,30)
InChIKey	InChI	1.03	VVLULBZUIUWMQM-UHFFFAOYSA-N

218853

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