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

3HK

Summary

Name:	4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile
Formula:	C25 H26 N4 O3
Formal charge:	0
Formula weight:	430.499 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{7-methoxy-6-[3-(morpholin-4-yl)propoxy]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl}benzonitrile
OpenEye OEToolkits	1.7.6	4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)-1,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1ccc(cc1)c2nnc5c2Cc4cc(OCCCN3CCOCC3)c(OC)cc45
InChI	InChI	1.03	InChI=1S/C25H26N4O3/c1-30-22-15-20-19(14-23(22)32-10-2-7-29-8-11-31-12-9-29)13-21-24(27-28-25(20)21)18-5-3-17(16-26)4-6-18/h3-6,14-15H,2,7-13H2,1H3,(H,27,28)
InChIKey	InChI	1.03	VSCASMLRSQQEQP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc2c(Cc3c2[nH]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5
SMILES	CACTVS	3.370	COc1cc2c(Cc3c2[nH]nc3c4ccc(cc4)C#N)cc1OCCCN5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc-2c(cc1OCCCN3CCOCC3)Cc4c2[nH]nc4c5ccc(cc5)C#N
SMILES	OpenEye OEToolkits	1.7.6	COc1cc-2c(cc1OCCCN3CCOCC3)Cc4c2[nH]nc4c5ccc(cc5)C#N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon