English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

KR2

Summary

Name:	(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
Synonyms:	(R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE
Formula:	C22 H24 F3 N3 O2
Formal charge:	0
Formula weight:	419.44 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-4-oxo-4-[2-(phenylcarbonyl)-1,2-diazepan-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
OpenEye OEToolkits	1.5.0	(3R)-3-amino-1-[2-(phenylcarbonyl)-1,2-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N2N(C(=O)c1ccccc1)CCCCC2)CC(N)Cc3cc(F)c(F)cc3F
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F
SMILES	CACTVS	3.341	N[CH](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(=O)N2CCCCCN2C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(=O)N2CCCCCN2C(=O)CC(Cc3cc(c(cc3F)F)F)N
InChI	InChI	1.03	InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
InChIKey	InChI	1.03	XXRHRPGYYNOBHO-QGZVFWFLSA-N

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon