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Summary Geometry Related PDB entries

IBD

Summary

Name:	2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
Formula:	C21 H25 Cl2 N5 O2 S
Formal charge:	0
Formula weight:	482.427 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	1.7.0	2-azanyl-4-[2,4-dichloro-5-(2-diethylaminoethyloxy)phenyl]-N-ethyl-thieno[2,3-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c(OCCN(CC)CC)cc(c1nc(nc2sc(cc12)C(=O)NCC)N)c(Cl)c3
SMILES_CANONICAL	CACTVS	3.370	CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2c1
SMILES	CACTVS	3.370	CCNC(=O)c1sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN(CC)CC
SMILES	OpenEye OEToolkits	1.7.0	CCNC(=O)c1cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN(CC)CC
InChI	InChI	1.03	InChI=1S/C21H25Cl2N5O2S/c1-4-25-19(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(5-2)6-3/h9-11H,4-8H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKey	InChI	1.03	KQRDVNUCOWRFLN-UHFFFAOYSA-N

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