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Summary Geometry Related PDB entries

565

Summary

Name:	(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE
Formula:	C16 H20 F3 N3 O2
Formal charge:	0
Formula weight:	343.344 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
OpenEye OEToolkits	1.5.0	(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N1C(C(=O)NCCC1)C)CC(N)Cc2cc(F)c(F)cc2F
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1N(CCCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F
SMILES	CACTVS	3.341	C[CH]1N(CCCNC1=O)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1C(=O)NCCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N
SMILES	OpenEye OEToolkits	1.5.0	CC1C(=O)NCCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)N
InChI	InChI	1.03	InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
InChIKey	InChI	1.03	SWKGZJAAGSVROJ-MWLCHTKSSA-N

222415

数据于2024-07-10公开中

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