HD1

6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide

Created:	2012-09-20
Last modified:	2014-09-05

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1 entries where HD1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	2
Bond Count	71
Aromatic Bond Count	6

2D diagram of HD1

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Chemical Component Summary
Name	6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	6-(4-methylpiperazin-1-yl)-N-[(1R,3S)-5-oxidanyl-2-adamantyl]-2-propylsulfanyl-pyridine-3-carboxamide
Formula	C₂₄ H₃₆ N₄ O₂ S
Molecular Weight	444.633
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC3C2CC1CC3CC(O)(C1)C2)c4ccc(nc4SCCC)N5CCN(C)CC5
SMILES	CACTVS	3.385	CCCSc1nc(ccc1C(=O)NC2[CH]3CC4C[CH]2CC(O)(C4)C3)N5CCN(C)CC5
SMILES	OpenEye OEToolkits	1.9.2	CCCSc1c(ccc(n1)N2CCN(CC2)C)C(=O)NC3C4CC5CC3CC(C5)(C4)O
Canonical SMILES	CACTVS	3.385	CCCSc1nc(ccc1C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)N5CCN(C)CC5
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCSc1c(ccc(n1)N2CCN(CC2)C)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O
InChI	InChI	1.03	InChI=1S/C24H36N4O2S/c1-3-10-31-23-19(4-5-20(25-23)28-8-6-27(2)7-9-28)22(29)26-21-17-11-16-12-18(21)15-24(30,13-16)14-17/h4-5,16-18,21,30H,3,6-15H2,1-2H3,(H,26,29)/t16-,17-,18+,21-,24-
InChIKey	InChI	1.03	HCCPSOBZLRHGQN-OREAVBJWSA-N

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