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Summary Geometry Related PDB entries

8XM

Summary

Name:	2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide
Formula:	C29 H24 F N5 O4 S
Formal charge:	0
Formula weight:	557.595 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide
OpenEye OEToolkits	2.0.6	2-(4-fluorophenyl)-~{N}-methyl-5-[3-[[2-methyl-1-oxidanylidene-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cccc(c1)C(NC(C)(C(Nc2nncs2)=O)C)=O)c3cc5c(cc3)oc(c4ccc(cc4)F)c5C(NC)=O
InChI	InChI	1.03	InChI=1S/C29H24FN5O4S/c1-29(2,27(38)33-28-35-32-15-40-28)34-25(36)19-6-4-5-17(13-19)18-9-12-22-21(14-18)23(26(37)31-3)24(39-22)16-7-10-20(30)11-8-16/h4-15H,1-3H3,(H,31,37)(H,34,36)(H,33,35,38)
InChIKey	InChI	1.03	XZMBOYQAHQFYNQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C(=O)Nc4scnn4)c5ccc(F)cc5
SMILES	CACTVS	3.385	CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C(=O)Nc4scnn4)c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C(=O)Nc1nncs1)NC(=O)c2cccc(c2)c3ccc4c(c3)c(c(o4)c5ccc(cc5)F)C(=O)NC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C(=O)Nc1nncs1)NC(=O)c2cccc(c2)c3ccc4c(c3)c(c(o4)c5ccc(cc5)F)C(=O)NC

222415

數據於2024-07-10公開中

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