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Summary Geometry Related PDB entries

4V1

Summary

Name:	2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
Formula:	C18 H19 N3 O2 S
Formal charge:	0
Formula weight:	341.427 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
OpenEye OEToolkits	1.9.2	2-(3,5-dimethyl-4-oxidanyl-phenyl)-7-methyl-3,5,6,8-tetrahydropyrido[2,3]thieno[2,4-b]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N=1c3c(C(NC=1c2cc(C)c(O)c(C)c2)=O)c4c(s3)CN(CC4)C
InChI	InChI	1.03	InChI=1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23)
InChIKey	InChI	1.03	PXJZRFLBUBYEPV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4cc(C)c(O)c(C)c4
SMILES	CACTVS	3.385	CN1CCc2c(C1)sc3N=C(NC(=O)c23)c4cc(C)c(O)c(C)c4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1O)C)C2=Nc3c(c4c(s3)CN(CC4)C)C(=O)N2
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1O)C)C2=Nc3c(c4c(s3)CN(CC4)C)C(=O)N2

223532

数据于2024-08-07公开中

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