HUW

HUPRINE W

Created:	2012-10-06
Last modified:	2014-09-05

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1 entries where HUW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	2
Bond Count	44
Aromatic Bond Count	11

2D diagram of HUW

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Chemical Component Summary
Name	HUPRINE W
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₈ H₁₉ Cl N₂ O
Molecular Weight	314.809
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CCO
SMILES	CACTVS	3.385	Nc1c2ccc(Cl)cc2nc3C[CH]4C[CH](CC(=C4)CCO)c13
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1Cl)nc3c(c2N)C4CC(C3)C=C(C4)CCO
Canonical SMILES	CACTVS	3.385	Nc1c2ccc(Cl)cc2nc3C[C@@H]4C[C@@H](CC(=C4)CCO)c13
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1Cl)nc3c(c2N)[C@H]4C[C@@H](C3)C=C(C4)CCO
InChI	InChI	1.03	InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1
InChIKey	InChI	1.03	GAOPELPOAHCRBF-NWDGAFQWSA-N

Related Resource References

Resource Name	Reference
PubChem	71463576

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.