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Summary Geometry Related PDB entries

039

Summary

Name:	2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE
Synonyms:	PIK-39
Formula:	C21 H15 Cl N6 O2 S
Formal charge:	0
Formula weight:	450.901 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4(3H)-one
OpenEye OEToolkits	1.5.0	5-chloro-3-(2-methoxyphenyl)-2-(9H-purin-6-ylsulfanylmethyl)quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5ncnc4c5ncn4
SMILES_CANONICAL	CACTVS	3.341	COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45
SMILES	CACTVS	3.341	COc1ccccc1N2C(=O)c3c(Cl)cccc3N=C2CSc4ncnc5[nH]cnc45
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4
SMILES	OpenEye OEToolkits	1.5.0	COc1ccccc1N2C(=Nc3cccc(c3C2=O)Cl)CSc4c5c([nH]cn5)ncn4
InChI	InChI	1.03	InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKey	InChI	1.03	UMMYTDJYDSTEMB-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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