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Summary Geometry Related PDB entries

Y88

Summary

Name:	6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
Formula:	C20 H20 F3 N5 O
Formal charge:	0
Formula weight:	403.401 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
OpenEye OEToolkits	2.0.7	6-[4-[2-[4-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]phenyl]ethanoyl]piperazin-1-yl]pyridazine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1ccc(C#N)nn1
InChI	InChI	1.03	InChI=1S/C20H20F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-12H2,1H3/t14-/m1/s1
InChIKey	InChI	1.03	VYMLCXOMLAPNOR-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F

222415

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