HTT

7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol

Created:	2013-05-21
Last modified:	2014-01-15

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1 entries where HTT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	16

2D diagram of HTT

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Chemical Component Summary
Name	7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol
Systematic Name (OpenEye OEToolkits)	(3R)-1-[5-chloranyl-6-ethyl-2-[(5-oxidanyl-8H-1,5-naphthyridin-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
Formula	C₂₀ H₂₂ Cl N₇ O S
Molecular Weight	443.953
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c(nc2nc(nc(N1CCC(N)C1)c23)Sc4cc5c(nc4)CC=CN5O)CC
SMILES	CACTVS	3.370	CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl
SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nc4)CC=CN5O)Cl
Canonical SMILES	CACTVS	3.370	CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc4)CC=CN5O)Cl
InChI	InChI	1.03	InChI=1S/C20H22ClN7OS/c1-2-13-17(21)16-18(24-13)25-20(26-19(16)27-7-5-11(22)10-27)30-12-8-15-14(23-9-12)4-3-6-28(15)29/h3,6,8-9,11,29H,2,4-5,7,10,22H2,1H3,(H,24,25,26)/t11-/m1/s1
InChIKey	InChI	1.03	GAOGTYTXXMCXHI-LLVKDONJSA-N

Related Resource References

Resource Name	Reference
PubChem	137349534

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.