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Summary Geometry Related PDB entries

YK4

Summary

Name:	4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
Formula:	C22 H23 Br N6 O2
Formal charge:	0
Formula weight:	483.361 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-bromoanilino)-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
OpenEye OEToolkits	2.0.7	4-[(2-bromophenyl)amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccccc1Nc1nc(ncc1C(N)=O)Nc1cc2CN(C)CCc2cc1OC
InChI	InChI	1.03	InChI=1S/C22H23BrN6O2/c1-29-8-7-13-10-19(31-2)18(9-14(13)12-29)27-22-25-11-15(20(24)30)21(28-22)26-17-6-4-3-5-16(17)23/h3-6,9-11H,7-8,12H2,1-2H3,(H2,24,30)(H2,25,26,27,28)
InChIKey	InChI	1.03	SDKKHBKWXKHEHO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4Br)n3
SMILES	CACTVS	3.385	COc1cc2CCN(C)Cc2cc1Nc3ncc(C(N)=O)c(Nc4ccccc4Br)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4Br)C(=O)N)OC
SMILES	OpenEye OEToolkits	2.0.7	CN1CCc2cc(c(cc2C1)Nc3ncc(c(n3)Nc4ccccc4Br)C(=O)N)OC

223532

PDB entries from 2024-08-07

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