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Summary Geometry Related PDB entries

SL4

Summary

Name:	5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile
Formula:	C23 H20 F N3 O4 S
Formal charge:	0
Formula weight:	453.486 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H20FN3O4S/c1-23(2,3)21-20(28)18(19-15-6-4-5-7-17(15)32(30,31)26-19)22(29)27(21)12-13-8-9-16(24)14(10-13)11-25/h4-10,21,28H,12H2,1-3H3/t21-/m1/s1
InChIKey	InChI	1.03	AYAOVCPFNMGVER-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)[C@@H]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
SMILES	CACTVS	3.385	CC(C)(C)[CH]1N(Cc2ccc(F)c(c2)C#N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3cccc4)O

223532

數據於2024-08-07公開中

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