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Summary Geometry Related PDB entries

33G

Summary

Name:	(4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Formula:	C25 H20 F N5 O
Formal charge:	0
Formula weight:	425.458 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
OpenEye OEToolkits	1.9.2	(4S)-6-azanyl-4-[3-cyano-5-(3-fluorophenyl)phenyl]-4-cyclobutyl-3-methyl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)c2cc(C#N)cc(c2)C4(C(C#N)=C(Oc3nnc(c34)C)N)C5CCC5
InChI	InChI	1.03	InChI=1S/C25H20FN5O/c1-14-22-24(31-30-14)32-23(29)21(13-28)25(22,18-5-3-6-18)19-9-15(12-27)8-17(10-19)16-4-2-7-20(26)11-16/h2,4,7-11,18H,3,5-6,29H2,1H3,(H,30,31)/t25-/m0/s1
InChIKey	InChI	1.03	NKFOCXNKTOVVHH-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]nc2OC(=C(C#N)[C@](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N
SMILES	CACTVS	3.385	Cc1[nH]nc2OC(=C(C#N)[C](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4cccc(c4)F)C#N)C5CCC5)C#N)N
SMILES	OpenEye OEToolkits	1.9.2	Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4cccc(c4)F)C#N)C5CCC5)C#N)N

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