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Summary

Name:	1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE
Formula:	C11 H14 Br N5 O
Formal charge:	0
Formula weight:	312.166 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1cnc3c(c1N2CC(OCC2)CN)cnn3
SMILES_CANONICAL	CACTVS	3.352	NC[C@H]1CN(CCO1)c2c(Br)cnc3[nH]ncc23
SMILES	CACTVS	3.352	NC[CH]1CN(CCO1)c2c(Br)cnc3[nH]ncc23
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1c2c(c(cnc2[nH]n1)Br)N3CCO[C@H](C3)CN
SMILES	OpenEye OEToolkits	1.6.1	c1c2c(c(cnc2[nH]n1)Br)N3CCOC(C3)CN
InChI	InChI	1.03	InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1
InChIKey	InChI	1.03	BJUBFXSKTBULRW-ZETCQYMHSA-N

223532

PDB entries from 2024-08-07

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