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

O4D

Summary

Name:	2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
Formula:	C21 H28 N6 O2
Formal charge:	0
Formula weight:	396.486 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
OpenEye OEToolkits	2.0.7	2-(4,6-dimethyl-3-pyrrol-1-yl-pyrazolo[3,4-b]pyridin-1-yl)-~{N}-(3-morpholin-4-ylpropyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c3c(n(CC(NCCCN1CCOCC1)=O)n2)nc(cc3C)C)n4cccc4
InChI	InChI	1.03	InChI=1S/C21H28N6O2/c1-16-14-17(2)23-20-19(16)21(26-8-3-4-9-26)24-27(20)15-18(28)22-6-5-7-25-10-12-29-13-11-25/h3-4,8-9,14H,5-7,10-13,15H2,1-2H3,(H,22,28)
InChIKey	InChI	1.03	AZMBNAXBTVHIKQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3CCOCC3)nc2n4cccc4
SMILES	CACTVS	3.385	Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3CCOCC3)nc2n4cccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1c(nn2CC(=O)NCCCN3CCOCC3)n4cccc4)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc2c1c(nn2CC(=O)NCCCN3CCOCC3)n4cccc4)C

219140

PDB entries from 2024-05-01

PDB statistics

PDBj update info

Contact PDBj

numon