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Summary Geometry Related PDB entries

Y93

Summary

Name:	1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
Formula:	C20 H23 Cl N4 O
Formal charge:	0
Formula weight:	370.876 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(2~{R})-4-(6-chloranylpyridazin-3-yl)-2-methyl-piperazin-1-yl]-2-(4-cyclopropylphenyl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1C)c1ccc(Cl)nn1
InChI	InChI	1.03	InChI=1S/C20H23ClN4O/c1-14-13-24(19-9-8-18(21)22-23-19)10-11-25(14)20(26)12-15-2-4-16(5-3-15)17-6-7-17/h2-5,8-9,14,17H,6-7,10-13H2,1H3/t14-/m1/s1
InChIKey	InChI	1.03	FXRACXMJXSMNQI-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(Cl)nn4
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(Cl)nn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl

222415

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