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Summary Geometry Related PDB entries

A1A1S

Summary

Name:	1-[(6R)-6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropteridin-5(6H)-yl]ethan-1-one
Formula:	C26 H29 Cl2 N7 O
Formal charge:	0
Formula weight:	526.461 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(6R)-6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropteridin-5(6H)-yl]ethan-1-one
OpenEye OEToolkits	2.0.7	1-[(6~{R})-6-[2,6-bis(chloranyl)phenyl]-8-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-6,7-dihydropteridin-5-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)c1ccc(Nc2nc3N(C)CC(c4c(Cl)cccc4Cl)N(C(C)=O)c3cn2)cc1
InChI	InChI	1.06	InChI=1S/C26H29Cl2N7O/c1-17(36)35-22-15-29-26(30-18-7-9-19(10-8-18)34-13-11-32(2)12-14-34)31-25(22)33(3)16-23(35)24-20(27)5-4-6-21(24)28/h4-10,15,23H,11-14,16H2,1-3H3,(H,29,30,31)/t23-/m0/s1
InChIKey	InChI	1.06	FHEYPSZFLCZUKW-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc4N([C@@H](CN(C)c4n3)c5c(Cl)cccc5Cl)C(C)=O)cc2
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc4N([CH](CN(C)c4n3)c5c(Cl)cccc5Cl)C(C)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1c2cnc(nc2N(C[C@H]1c3c(cccc3Cl)Cl)C)Nc4ccc(cc4)N5CCN(CC5)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1c2cnc(nc2N(CC1c3c(cccc3Cl)Cl)C)Nc4ccc(cc4)N5CCN(CC5)C

249697

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