A8T

2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol

Created:	2014-06-19
Last modified:	2014-07-23

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1 entries where A8T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	23

2D diagram of A8T

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Chemical Component Summary
Name	2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
Systematic Name (OpenEye OEToolkits)	2-[6-[4-[4-(phenylmethyl)phthalazin-1-yl]piperazin-1-yl]pyridin-3-yl]propan-2-ol
Formula	C₂₇ H₂₉ N₅ O
Molecular Weight	439.552
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cc(ccc1N5CCN(c3nnc(c2c3cccc2)Cc4ccccc4)CC5)C(O)(C)C
SMILES	CACTVS	3.385	CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(c1ccc(nc1)N2CCN(CC2)c3c4ccccc4c(nn3)Cc5ccccc5)O
Canonical SMILES	CACTVS	3.385	CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(c1ccc(nc1)N2CCN(CC2)c3c4ccccc4c(nn3)Cc5ccccc5)O
InChI	InChI	1.03	InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
InChIKey	InChI	1.03	KSWYJUIFHPSZOL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL485870
PubChem	24905375
ChEMBL	CHEMBL485870

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.