D0D

N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide

Created:	2023-04-25
Last modified:	2024-06-12

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3 entries where D0D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	23

2D diagram of D0D

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Chemical Component Summary
Name	N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[2-chloranyl-5-[4-[[(1~{R})-1-phenylethyl]amino]quinazolin-6-yl]pyridin-3-yl]methanesulfonamide
Formula	C₂₂ H₂₀ Cl N₅ O₂ S
Molecular Weight	453.945
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ncc(cc1NS(C)(=O)=O)c1cc2c(NC(C)c3ccccc3)ncnc2cc1
SMILES	CACTVS	3.385	C[CH](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
Canonical SMILES	CACTVS	3.385	C[C@@H](Nc1ncnc2ccc(cc12)c3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H](c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl)NS(=O)(=O)C
InChI	InChI	1.06	InChI=1S/C22H20ClN5O2S/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30/h3-14,28H,1-2H3,(H,25,26,27)/t14-/m1/s1
InChIKey	InChI	1.06	LPJIZDSOUGHTNB-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	164809124

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.