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Summary Geometry Related PDB entries

ZY6

Summary

Name:	1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
Formula:	C17 H19 N5 O
Formal charge:	0
Formula weight:	309.366 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
OpenEye OEToolkits	1.6.1	[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN
SMILES_CANONICAL	CACTVS	3.352	NC[C@H]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
SMILES	CACTVS	3.352	NC[CH]1CN(CCO1)c2c3cn[nH]c3ncc2c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1ccc(cc1)c2cnc3c(c2N4CCO[C@H](C4)CN)cn[nH]3
SMILES	OpenEye OEToolkits	1.6.1	c1ccc(cc1)c2cnc3c(c2N4CCOC(C4)CN)cn[nH]3
InChI	InChI	1.03	InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1
InChIKey	InChI	1.03	YBRZCAKSBYWZTC-ZDUSSCGKSA-N

223532

PDB entries from 2024-08-07

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