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Summary Geometry Related PDB entries

1YW

Summary

Name:	N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
Formula:	C16 H20 F N3 O2
Formal charge:	0
Formula weight:	305.347 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
OpenEye OEToolkits	1.7.6	N-[[(5S)-3-(3-fluoranyl-4-pyrrolidin-1-yl-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc2c(N1CCCC1)ccc(c2)C3=NOC(C3)CNC(=O)C
InChI	InChI	1.03	InChI=1S/C16H20FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
InChIKey	InChI	1.03	DTWBPWINMUHOOF-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)NC[C@@H]1CC(=NO1)c2ccc(N3CCCC3)c(F)c2
SMILES	CACTVS	3.385	CC(=O)NC[CH]1CC(=NO1)c2ccc(N3CCCC3)c(F)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(=O)NC[C@@H]1CC(=NO1)c2ccc(c(c2)F)N3CCCC3
SMILES	OpenEye OEToolkits	1.7.6	CC(=O)NCC1CC(=NO1)c2ccc(c(c2)F)N3CCCC3

223532

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