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Summary Geometry Related PDB entries

033

Summary

Name:	N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE
Synonyms:	WAY033
Formula:	C26 H24 N2 O6 S
Formal charge:	0
Formula weight:	492.544 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine
OpenEye OEToolkits	1.5.0	(2S)-2-[[4-[4-(1-benzofuran-2-ylcarbonylamino)phenyl]phenyl]sulfonylamino]-3-methyl-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O
SMILES	CACTVS	3.341	CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c3cc4ccccc4o3
InChI	InChI	1.03	InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
InChIKey	InChI	1.03	HJFONKSERLWIGE-DEOSSOPVSA-N

218853

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