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Summary Geometry Related PDB entries

886

Summary

Name:	N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfonyl)-D-valine
Formula:	C28 H31 N O6 S
Formal charge:	0
Formula weight:	509.614 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[(4'-{[4-(2-methylpropanoyl)phenoxy]methyl}biphenyl-4-yl)sulfonyl]-D-valine
OpenEye OEToolkits	1.5.0	(2R)-3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C)C(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O
SMILES	CACTVS	3.341	CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)C(=O)C(C)C)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)COc3ccc(cc3)C(=O)C(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)C
InChI	InChI	1.03	InChI=1S/C28H31NO6S/c1-18(2)26(28(31)32)29-36(33,34)25-15-11-22(12-16-25)21-7-5-20(6-8-21)17-35-24-13-9-23(10-14-24)27(30)19(3)4/h5-16,18-19,26,29H,17H2,1-4H3,(H,31,32)/t26-/m1/s1
InChIKey	InChI	1.03	JGTIIKHYSZFICL-AREMUKBSSA-N

222415

건을2024-07-10부터공개중

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