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Summary Geometry Related PDB entries

L1E

Summary

Name:	N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
Synonyms:	N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine
Formula:	C26 H19 Cl N8
Formal charge:	0
Formula weight:	478.936 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
OpenEye OEToolkits	1.6.1	N1-(4-chlorophenyl)-6-methyl-N5-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	Clc1ccc(cc1)Nc2nccc3c2ccc(c3Nc6ncccc6c4ncnc5ncnc45)C
SMILES_CANONICAL	CACTVS	3.352	Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc6nc[nH]c56
SMILES	CACTVS	3.352	Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc6nc[nH]c56
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4)ccnc2Nc6ccc(cc6)Cl
SMILES	OpenEye OEToolkits	1.7.0	Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4)ccnc2Nc6ccc(cc6)Cl
InChI	InChI	1.03	InChI=1S/C26H19ClN8/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33)
InChIKey	InChI	1.03	KKVYYGGCHJGEFJ-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

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