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Summary Geometry Related PDB entries

3JU

Summary

Name:	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
Formula:	C22 H29 N3 O3 S
Formal charge:	0
Formula weight:	415.549 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
OpenEye OEToolkits	1.9.2	(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)CC(C)(C)C
InChI	InChI	1.03	InChI=1S/C22H29N3O3S/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,13,17-18,26H,9-12H2,1-4H3,(H,23,28)/t17-,18+/m1/s1
InChIKey	InChI	1.03	BULPVMQBJAMSRN-MSOLQXFVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2
SMILES	CACTVS	3.385	Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)CC(C)(C)C)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)CC(C)(C)C)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)CC(C)(C)C)O

222415

数据于2024-07-10公开中

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