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

A1A77

Summary

Name:	[(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol
Formula:	C12 H17 N5 O
Formal charge:	0
Formula weight:	247.296 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	[(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(2~{R})-4-methyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CC(CO)N(CC1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C12H17N5O/c1-16-4-5-17(9(6-16)7-18)12-10-2-3-13-11(10)14-8-15-12/h2-3,8-9,18H,4-7H2,1H3,(H,13,14,15)/t9-/m1/s1
InChIKey	InChI	1.06	AHSJKXMQYAVIME-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN([C@@H](CO)C1)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CN1CCN([CH](CO)C1)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN([C@H](C1)CO)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(C(C1)CO)c2c3cc[nH]c3ncn2

251174

PDB entries from 2026-03-25

PDB statistics

PDBj update info

Contact PDBj

numon