English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1BAR

Summary

Name:	[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-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	14.52	[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(2~{R},5~{S})-5-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CCC(C)CN1c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C13H18N4O/c1-9-2-3-10(7-18)17(6-9)13-11-4-5-14-12(11)15-8-16-13/h4-5,8-10,18H,2-3,6-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1
InChIKey	InChI	1.06	MPSGULNPLFLYFB-VHSXEESVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	C[CH]1CC[CH](CO)N(C1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC(N(C1)c2c3cc[nH]c3ncn2)CO

250359

PDB entries from 2026-03-11

PDB statistics

PDBj update info

Contact PDBj

numon