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Summary Geometry Related PDB entries

SX6

Summary

Name:	N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
Formula:	C22 H30 Br N3 O4
Formal charge:	0
Formula weight:	480.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
OpenEye OEToolkits	1.5.0	N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]carbonyl-phenyl]-4-morpholin-4-yl-4-oxo-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1CCOCC1)CCC(=O)Nc3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3
SMILES	CACTVS	3.341	C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H]1C[C@H](CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C
SMILES	OpenEye OEToolkits	1.5.0	CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C
InChI	InChI	1.03	InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+
InChIKey	InChI	1.03	DELARNBPJXTDBD-IYBDPMFKSA-N

222415

건을2024-07-10부터공개중

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