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Summary Geometry Related PDB entries

E40

Summary

Name:	(2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide
Synonyms:	EN140
Formula:	C28 H29 N3 O8 S
Formal charge:	0
Formula weight:	567.61 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide
OpenEye OEToolkits	1.9.2	(2R)-4-[1,3-bis(oxidanylidene)isoindol-2-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxy-amino]-N-oxidanyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c2ccc(c1ccc(OC)cc1)cc2)N(OC(C)C)C(C(=O)NO)CCN4C(=O)c3ccccc3C4=O
InChI	InChI	1.03	InChI=1S/C28H29N3O8S/c1-18(2)39-31(40(36,37)22-14-10-20(11-15-22)19-8-12-21(38-3)13-9-19)25(26(32)29-35)16-17-30-27(33)23-6-4-5-7-24(23)28(30)34/h4-15,18,25,35H,16-17H2,1-3H3,(H,29,32)/t25-/m1/s1
InChIKey	InChI	1.03	WQCXDERWRJMJQA-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
SMILES	CACTVS	3.385	COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)N(OC(C)C)[CH](CCN3C(=O)c4ccccc4C3=O)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)ON([C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC
SMILES	OpenEye OEToolkits	1.9.2	CC(C)ON(C(CCN1C(=O)c2ccccc2C1=O)C(=O)NO)S(=O)(=O)c3ccc(cc3)c4ccc(cc4)OC

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