U1L

4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide

Created:	2023-01-19
Last modified:	2024-01-31

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1 entries where U1L is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	11

2D diagram of U1L

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Chemical Component Summary
Name	4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide
Formula	C₁₅ H₁₇ N₅ O₃
Molecular Weight	315.327
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)NO)Nc1c2ccccc2nc(n1)C(=O)NCC=C
Canonical SMILES	CACTVS	3.385	C[C@H](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)NO)Nc1c2ccccc2nc(n1)C(=O)NCC=C
InChI	InChI	1.06	InChI=1S/C15H17N5O3/c1-3-8-16-15(22)13-18-11-7-5-4-6-10(11)12(19-13)17-9(2)14(21)20-23/h3-7,9,23H,1,8H2,2H3,(H,16,22)(H,20,21)(H,17,18,19)/t9-/m0/s1
InChIKey	InChI	1.06	ISWZNEONBBEJIZ-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	170452561

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.