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Summary Geometry Related PDB entries

ND6

Summary

Name:	6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
Formula:	C20 H23 N5 O2
Formal charge:	0
Formula weight:	365.429 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
OpenEye OEToolkits	2.0.7	6-[4-[2-[4-[(2~{R})-1-oxidanylpropan-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)CO)N1CCN(CC1)c1ccc(C#N)nn1
InChI	InChI	1.03	InChI=1S/C20H23N5O2/c1-15(14-26)17-4-2-16(3-5-17)12-20(27)25-10-8-24(9-11-25)19-7-6-18(13-21)22-23-19/h2-7,15,26H,8-12,14H2,1H3/t15-/m0/s1
InChIKey	InChI	1.03	YTRLPBJDLDKLMQ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CO)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
SMILES	CACTVS	3.385	C[CH](CO)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CO)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(CO)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N

223532

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