1XO

N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

Created:	2013-07-30
Last modified:	2013-08-14

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1 entries where 1XO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	17

2D diagram of 1XO

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Chemical Component Summary
Name	N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
Systematic Name (OpenEye OEToolkits)	N-[(4-oxidanylidene-3H-quinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
Formula	C₂₃ H₂₁ N₃ O₂ S
Molecular Weight	403.497
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4ccccc4N=C(N1)CN(C(=O)CCc2ccccc2)Cc3sccc3
SMILES	CACTVS	3.385	O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc4C(=O)N3
Canonical SMILES	CACTVS	3.385	O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc4C(=O)N3
InChI	InChI	1.03	InChI=1S/C23H21N3O2S/c27-22(13-12-17-7-2-1-3-8-17)26(15-18-9-6-14-29-18)16-21-24-20-11-5-4-10-19(20)23(28)25-21/h1-11,14H,12-13,15-16H2,(H,24,25,28)
InChIKey	InChI	1.03	SKYFUELJMZKOQQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2419711
PubChem	3786217, 135478170
ChEMBL	CHEMBL2419711

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.