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Summary Geometry Related PDB entries

IAI

Summary

Name:	1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
Formula:	C22 H18 N8 O3
Formal charge:	0
Formula weight:	442.43 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-N~4~-[(1,3-oxazol-4-yl)methyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits	2.0.7	2-methyl-~{N}4-(1,3-oxazol-4-ylmethyl)-~{N}3-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-3,4-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1cocn1)c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C22H18N8O3/c1-29-19(16(10-25-29)20(31)23-9-15-12-33-13-24-15)21(32)27-18-7-8-30-11-17(26-22(30)28-18)14-5-3-2-4-6-14/h2-8,10-13H,9H2,1H3,(H,23,31)(H,26,27,28,32)
InChIKey	InChI	1.03	ATSLUDRNNDRNGC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(C(=O)NCc2cocn2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
SMILES	CACTVS	3.385	Cn1ncc(C(=O)NCc2cocn2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)NCc2cocn2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)C(=O)NCc2cocn2)C(=O)Nc3ccn4cc(nc4n3)c5ccccc5

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