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Summary Geometry Related PDB entries

A4G

Summary

Name:	[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
Formula:	C13 H18 N4 O
Formal charge:	0
Formula weight:	246.308 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
OpenEye OEToolkits	2.0.6	[(3~{R})-1-(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1ncc(C)c1c(nc2)N3CCCC(CO)C3
InChI	InChI	1.03	InChI=1S/C13H18N4O/c1-9-5-14-12-11(9)13(16-8-15-12)17-4-2-3-10(6-17)7-18/h5,8,10,18H,2-4,6-7H2,1H3,(H,14,15,16)/t10-/m1/s1
InChIKey	InChI	1.03	YDGQZYCXWPQCTM-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12
SMILES	CACTVS	3.385	Cc1c[nH]c2ncnc(N3CCC[CH](CO)C3)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)CO
SMILES	OpenEye OEToolkits	2.0.6	Cc1c[nH]c2c1c(ncn2)N3CCCC(C3)CO

225946

PDB entries from 2024-10-09

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