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

9H9

Summary

Name:	2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
Formula:	C22 H26 F2 N4 O2
Formal charge:	0
Formula weight:	416.464 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
OpenEye OEToolkits	2.0.6	2-[4,6-bis(fluoranyl)-1-(2-hydroxyethyl)spiro[2~{H}-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3~{H}-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C15(CN(c2c1c(cc(F)c2)F)CCO)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChI	InChI	1.03	InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
InChIKey	InChI	1.03	FZQYCOUBRJEYBC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCN1CC2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5c(F)cc(F)cc15
SMILES	CACTVS	3.385	OCCN1CC2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5c(F)cc(F)cc15
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(cc(c2c1N(CC23CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F
SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(c2c1N(CC23CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F

223166

PDB entries from 2024-07-31

PDB statistics

PDBj update info

Contact PDBj

numon