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Summary Geometry Related PDB entries

FPB

Summary

Name:	N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE
Formula:	C22 H26 F N3 O2
Formal charge:	0
Formula weight:	383.459 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl}methyl)benzamide
OpenEye OEToolkits	1.5.0	N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N2C(CNC(=O)c1ccccc1)CCC2)CC(N)Cc3ccccc3F
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c2ccccc2)Cc3ccccc3F
SMILES	CACTVS	3.341	N[CH](CC(=O)N1CCC[CH]1CNC(=O)c2ccccc2)Cc3ccccc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc3ccccc3F)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(=O)NCC2CCCN2C(=O)CC(Cc3ccccc3F)N
InChI	InChI	1.03	InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
InChIKey	InChI	1.03	ANQHSFFUNMTTRS-MOPGFXCFSA-N

218853

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