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Summary Geometry Related PDB entries

227

Summary

Name:	6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE
Formula:	C24 H29 N5 O4 S
Formal charge:	0
Formula weight:	483.583 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6,7-dimethoxy-4-{8-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl}quinazoline
OpenEye OEToolkits	1.5.0	6,7-dimethoxy-4-[(2S)-8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]quinazoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N1CCN(C)CC1)c2cccc5c2CN(c4ncnc3c4cc(OC)c(OC)c3)CC5
SMILES_CANONICAL	CACTVS	3.341	COc1cc2ncnc(N3CCc4cccc(c4C3)[S](=O)(=O)N5CCN(C)CC5)c2cc1OC
SMILES	CACTVS	3.341	COc1cc2ncnc(N3CCc4cccc(c4C3)[S](=O)(=O)N5CCN(C)CC5)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)S(=O)(=O)c2cccc3c2C[N@](CC3)c4c5cc(c(cc5ncn4)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)S(=O)(=O)c2cccc3c2CN(CC3)c4c5cc(c(cc5ncn4)OC)OC
InChI	InChI	1.03	InChI=1S/C24H29N5O4S/c1-27-9-11-29(12-10-27)34(30,31)23-6-4-5-17-7-8-28(15-19(17)23)24-18-13-21(32-2)22(33-3)14-20(18)25-16-26-24/h4-6,13-14,16H,7-12,15H2,1-3H3
InChIKey	InChI	1.03	XOFGGFSZAJCEEW-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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