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

9SU

Summary

Name:	2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
Formula:	C20 H23 Cl N4 O
Formal charge:	0
Formula weight:	370.876 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-chloro-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-chloranylspiro[1,2-dihydroindole-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(CNc2c1c(ccc2)Cl)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChI	InChI	1.03	InChI=1S/C20H23ClN4O/c21-14-5-3-7-16-17(14)20(12-22-16)8-10-25(11-9-20)19-23-15-6-2-1-4-13(15)18(26)24-19/h3,5,7,22H,1-2,4,6,8-12H2,(H,23,24,26)
InChIKey	InChI	1.03	VYNMMNYWFMDPRI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12
SMILES	CACTVS	3.385	Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon