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

A1DTY

Summary

Name:	(5S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
Formula:	C11 H12 Cl N5 O
Formal charge:	0
Formula weight:	265.699 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(5-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1c[NH]c2ncnc(NN3C(=O)CCC3C)c12
InChI	InChI	1.06	InChI=1S/C11H12ClN5O/c1-6-2-3-8(18)17(6)16-11-9-7(12)4-13-10(9)14-5-15-11/h4-6H,2-3H2,1H3,(H2,13,14,15,16)/t6-/m0/s1
InChIKey	InChI	1.06	BWOWGQSJDYOCCX-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC(=O)N1Nc2ncnc3[nH]cc(Cl)c23
SMILES	CACTVS	3.385	C[CH]1CCC(=O)N1Nc2ncnc3[nH]cc(Cl)c23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCC(=O)N1Nc2c3c(c[nH]c3ncn2)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC(=O)N1Nc2c3c(c[nH]c3ncn2)Cl

262513

PDB entries from 2026-11-04

PDB statistics

PDBj update info

Contact PDBj

numon