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Summary Geometry Related PDB entries

A1A1O

Summary

Name:	(12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one
Formula:	C25 H26 Cl N3 O
Formal charge:	0
Formula weight:	419.946 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one
OpenEye OEToolkits	2.0.7	4'-chloranyl-10'-piperidin-4-yl-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc2c1C(=O)N=C1N2c2cc(ccc2C21CCCCC2)C1CCNCC1
InChI	InChI	1.06	InChI=1S/C25H26ClN3O/c26-19-5-4-6-20-22(19)23(30)28-24-25(11-2-1-3-12-25)18-8-7-17(15-21(18)29(20)24)16-9-13-27-14-10-16/h4-8,15-16,27H,1-3,9-14H2
InChIKey	InChI	1.06	JKAGLEAKJQWJPR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc2N3c4cc(ccc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6
SMILES	CACTVS	3.385	Clc1cccc2N3c4cc(ccc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Cl)C(=O)N=C3N2c4cc(ccc4C35CCCCC5)C6CCNCC6
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)Cl)C(=O)N=C3N2c4cc(ccc4C35CCCCC5)C6CCNCC6

248335

PDB entries from 2026-01-28

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