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Summary Geometry Related PDB entries

XK5

Summary

Name:	6-chloro-9-(2-{[(2S)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
Formula:	C18 H21 Cl N2 O3
Formal charge:	0
Formula weight:	348.824 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-9-(2-{[(2R)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
OpenEye OEToolkits	2.0.7	6-chloranyl-9-[2-[(2~{R})-oxan-2-yl]oxyethyl]-3,4-dihydro-2~{H}-pyrido[3,4-b]indol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2c(cc1)n(CCOC1CCCCO1)c1c2CCNC1=O
InChI	InChI	1.06	InChI=1S/C18H21ClN2O3/c19-12-4-5-15-14(11-12)13-6-7-20-18(22)17(13)21(15)8-10-24-16-3-1-2-9-23-16/h4-5,11,16H,1-3,6-10H2,(H,20,22)/t16-/m1/s1
InChIKey	InChI	1.06	CUEUNNHJIGWCQO-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc2n(CCO[C@@H]3CCCCO3)c4C(=O)NCCc4c2c1
SMILES	CACTVS	3.385	Clc1ccc2n(CCO[CH]3CCCCO3)c4C(=O)NCCc4c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)c3c(n2CCO[C@@H]4CCCCO4)C(=O)NCC3
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)c3c(n2CCOC4CCCCO4)C(=O)NCC3

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