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Summary Geometry Related PDB entries

RS5

Summary

Name:	1-[2,6-bis(chloranyl)phenyl]-6-[[4-(2-hydroxyethyloxy)phenyl]methyl]-3-propan-2-yl-5H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C23 H22 Cl2 N4 O3
Formal charge:	0
Formula weight:	473.352 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	1-[2,6-bis(chloranyl)phenyl]-6-[[4-(2-hydroxyethyloxy)phenyl]methyl]-3-propan-2-yl-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
InChIKey	InChI	1.06	RSQPNXBTPUXMQN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1nn(c2N=C(Cc3ccc(OCCO)cc3)NC(=O)c12)c4c(Cl)cccc4Cl
SMILES	CACTVS	3.385	CC(C)c1nn(c2N=C(Cc3ccc(OCCO)cc3)NC(=O)c12)c4c(Cl)cccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)c1c2c(n(n1)c3c(cccc3Cl)Cl)N=C(NC2=O)Cc4ccc(cc4)OCCO
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)c1c2c(n(n1)c3c(cccc3Cl)Cl)N=C(NC2=O)Cc4ccc(cc4)OCCO

223532

数据于2024-08-07公开中

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