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Summary Geometry Related PDB entries

BW7

Summary

Name:	(2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol
Formula:	C22 H29 N5 O3
Formal charge:	0
Formula weight:	411.497 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol
OpenEye OEToolkits	2.0.6	(2~{R})-1-azanyl-3-[3-(4-morpholin-4-yl-1-propan-2-yl-pyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1COCCN1c2cc(nc3c2cnn3C(C)C)c4cccc(c4)OCC(O)CN
InChI	InChI	1.03	InChI=1S/C22H29N5O3/c1-15(2)27-22-19(13-24-27)21(26-6-8-29-9-7-26)11-20(25-22)16-4-3-5-18(10-16)30-14-17(28)12-23/h3-5,10-11,13,15,17,28H,6-9,12,14,23H2,1-2H3/t17-/m1/s1
InChIKey	InChI	1.03	CPPUUUMUDLYZRX-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1ncc2c(cc(nc12)c3cccc(OC[C@H](O)CN)c3)N4CCOCC4
SMILES	CACTVS	3.385	CC(C)n1ncc2c(cc(nc12)c3cccc(OC[CH](O)CN)c3)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OC[C@@H](CN)O)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OCC(CN)O)N4CCOCC4

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