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

2KL

Summary

Name:	2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
Formula:	C21 H23 Cl2 N5 O2 S
Formal charge:	0
Formula weight:	480.411 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	2-amino-4-{2,4-dichloro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	1.6.1	2-azanyl-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethyl-thieno[2,3-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc4c(OCCN1CCCC1)cc(c2nc(nc3sc(cc23)C(=O)NCC)N)c(Cl)c4
SMILES_CANONICAL	CACTVS	3.352	CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN4CCCC4)c(Cl)cc3Cl)c2c1
SMILES	CACTVS	3.352	CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN4CCCC4)c(Cl)cc3Cl)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN4CCCC4
SMILES	OpenEye OEToolkits	1.7.0	CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN4CCCC4
InChI	InChI	1.03	InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)
InChIKey	InChI	1.03	WJUNQSYQHHIVFX-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon