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

RVO

Summary

Name:	5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine
Formula:	C13 H14 Cl N5 O
Formal charge:	0
Formula weight:	291.736 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine
OpenEye OEToolkits	2.0.7	5-chloranyl-6-[(3~{R})-3-pyridin-4-yloxypyrrolidin-1-yl]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1c(ncnc1N)N1CCC(C1)Oc1ccncc1
InChI	InChI	1.06	InChI=1S/C13H14ClN5O/c14-11-12(15)17-8-18-13(11)19-6-3-10(7-19)20-9-1-4-16-5-2-9/h1-2,4-5,8,10H,3,6-7H2,(H2,15,17,18)/t10-/m1/s1
InChIKey	InChI	1.06	SILGAHKEYSAGRL-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc(N2CC[C@H](C2)Oc3ccncc3)c1Cl
SMILES	CACTVS	3.385	Nc1ncnc(N2CC[CH](C2)Oc3ccncc3)c1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnccc1O[C@@H]2CCN(C2)c3c(c(ncn3)N)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cnccc1OC2CCN(C2)c3c(c(ncn3)N)Cl

222926

数据于2024-07-24公开中

PDB statistics

PDBj update info

Contact PDBj

numon