English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

O1S

Summary

Name:	6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one
Formula:	C15 H17 N5 O S
Formal charge:	0
Formula weight:	315.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits	2.0.7	6-(5-methyl-1~{H}-pyrazol-4-yl)-2-(pyrrolidin-1-ylmethyl)-3~{H}-thieno[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)NC4=O)C
InChI	InChI	1.03	InChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)
InChIKey	InChI	1.03	MUYIKPWUBQUQAV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
SMILES	CACTVS	3.385	Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon