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Summary Geometry Related PDB entries

K4S

Summary

Name:	(4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
Formula:	C26 H24 B F N2 O6 S
Formal charge:	0
Formula weight:	522.353 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
OpenEye OEToolkits	2.0.6	[4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonyl-amino]phenyl]boronic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(c1c4c(oc1c2ccc(cc2)F)cc(N(S(=O)(C)=O)c3ccc(cc3)B(O)O)c(c4)C5CC5)=O
InChI	InChI	1.03	InChI=1S/C26H24BFN2O6S/c1-29-26(31)24-21-13-20(15-3-4-15)22(14-23(21)36-25(24)16-5-9-18(28)10-6-16)30(37(2,34)35)19-11-7-17(8-12-19)27(32)33/h5-15,32-33H,3-4H2,1-2H3,(H,29,31)
InChIKey	InChI	1.03	KKGQDCQQDSZDNY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1c(oc2cc(N(c3ccc(cc3)B(O)O)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5
SMILES	CACTVS	3.385	CNC(=O)c1c(oc2cc(N(c3ccc(cc3)B(O)O)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	B(c1ccc(cc1)N(c2cc3c(cc2C4CC4)c(c(o3)c5ccc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O
SMILES	OpenEye OEToolkits	2.0.6	B(c1ccc(cc1)N(c2cc3c(cc2C4CC4)c(c(o3)c5ccc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O

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PDB entries from 2024-08-07

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