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Summary Geometry Related PDB entries

FNZ

Summary

Name:	4-[(1S,2R)-3-(4-FLUOROPHENYL)-2-HYDROXY-1-(1H-1,2,4-TRIAZOL-1-YL)PROPYL]BENZONITRILE
Formula:	C18 H15 F N4 O
Formal charge:	0
Formula weight:	322.336 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile
OpenEye OEToolkits	1.5.0	4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1)CC(O)C(c2ccc(C#N)cc2)n3ncnc3
SMILES_CANONICAL	CACTVS	3.341	O[C@H](Cc1ccc(F)cc1)[C@@H](n2cncn2)c3ccc(cc3)C#N
SMILES	CACTVS	3.341	O[CH](Cc1ccc(F)cc1)[CH](n2cncn2)c3ccc(cc3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C[C@H]([C@H](c2ccc(cc2)C#N)n3cncn3)O)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC(C(c2ccc(cc2)C#N)n3cncn3)O)F
InChI	InChI	1.03	InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1
InChIKey	InChI	1.03	SLJZVZKQYSKYNV-MSOLQXFVSA-N

218853

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