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Summary Geometry Related PDB entries

052

Summary

Name:	N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
Formula:	C29 H32 N6 O3
Formal charge:	0
Formula weight:	512.603 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
OpenEye OEToolkits	1.9.2	N-cyclopropyl-2-methyl-4-[7-(2-morpholin-4-ylethylamino)-5-phenoxy-pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
InChI	InChI	1.03	InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
InChIKey	InChI	1.03	AKGWVDBXMHMMSD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34
SMILES	CACTVS	3.385	Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c(NCCN5CCOCC5)cc(Oc6ccccc6)nc34
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1C(=O)NC2CC2)c3cnn4c3nc(cc4NCCN5CCOCC5)Oc6ccccc6

222415

數據於2024-07-10公開中

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