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Summary Geometry Related PDB entries

5D2

Summary

Name:	N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
Formula:	C25 H33 Cl N8 O
Formal charge:	0
Formula weight:	497.036 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
OpenEye OEToolkits	1.9.2	N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(Cl)cccc1N2CCN(CC2)CCCNC(=O)C3CCN(CC3)c4ccc5n(n4)c(C)nn5
InChI	InChI	1.03	InChI=1S/C25H33ClN8O/c1-19-28-29-23-6-7-24(30-34(19)23)33-12-8-20(9-13-33)25(35)27-10-3-11-31-14-16-32(17-15-31)22-5-2-4-21(26)18-22/h2,4-7,18,20H,3,8-17H2,1H3,(H,27,35)
InChIKey	InChI	1.03	JKOZTTFNOFUTMV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nnc2ccc(nn12)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(Cl)c5
SMILES	CACTVS	3.385	Cc1nnc2ccc(nn12)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(Cl)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1nnc2n1nc(cc2)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(c5)Cl
SMILES	OpenEye OEToolkits	1.9.2	Cc1nnc2n1nc(cc2)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(c5)Cl

222415

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