OWP

(2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one

Created:	2019-07-12
Last modified:	2020-06-17

Find Related PDB Entry
1 entries where OWP is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	1
Bond Count	76
Aromatic Bond Count	24

2D diagram of OWP

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
Systematic Name (OpenEye OEToolkits)	(~{E})-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{S})-1-(phenylmethyl)-3,4-dihydro-1~{H}-phthalazin-2-yl]prop-2-en-1-one
Formula	C₃₁ H₃₂ N₆ O₃
Molecular Weight	536.624
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)\C=C\C(N3C(c4ccccc4CN3)Cc5ccccc5)=O)N
SMILES	CACTVS	3.385	COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3NCc4ccccc4[CH]3Cc5ccccc5)c1OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3CN2)Cc4ccccc4)Cc5cnc(nc5N)N
Canonical SMILES	CACTVS	3.385	COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3NCc4ccccc4[C@@H]3Cc5ccccc5)c1OC
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3CN2)Cc4ccccc4)Cc5cnc(nc5N)N
InChI	InChI	1.03	InChI=1S/C31H32N6O3/c1-39-27-17-21(15-24-18-34-31(33)36-30(24)32)14-22(29(27)40-2)12-13-28(38)37-26(16-20-8-4-3-5-9-20)25-11-7-6-10-23(25)19-35-37/h3-14,17-18,26,35H,15-16,19H2,1-2H3,(H4,32,33,34,36)/b13-12+/t26-/m0/s1
InChIKey	InChI	1.03	OSCKDSROOCELQQ-JYSHFMIGSA-N

Related Resource References

Resource Name	Reference
PubChem	146170542

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.