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Summary Geometry Related PDB entries

D8J

Summary

Name:	2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol
Formula:	C12 H15 F N2 O3
Formal charge:	0
Formula weight:	254.258 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol
OpenEye OEToolkits	2.0.6	~{N}-[[(2~{R},3~{S},4~{R})-4-azanyl-3-oxidanyl-oxolan-2-yl]methyl]-4-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(F)ccc1C(=O)NCC2C(O)C(N)CO2
InChI	InChI	1.03	InChI=1S/C12H15FN2O3/c13-8-3-1-7(2-4-8)12(17)15-5-10-11(16)9(14)6-18-10/h1-4,9-11,16H,5-6,14H2,(H,15,17)/t9-,10-,11+/m1/s1
InChIKey	InChI	1.03	FDPRGBDPIJLPIW-MXWKQRLJSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O
SMILES	CACTVS	3.385	N[CH]1CO[CH](CNC(=O)c2ccc(F)cc2)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)NC[C@@H]2[C@H]([C@@H](CO2)N)O)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)NCC2C(C(CO2)N)O)F

224931

PDB entries from 2024-09-11

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