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Summary Geometry Related PDB entries

CLQ

Summary

Name:	N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE
Synonyms:	CHLOROQUINE
Formula:	C18 H26 Cl N3
Formal charge:	0
Formula weight:	319.872 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(4R)-N~4~-(7-chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
OpenEye OEToolkits	1.5.0	(4R)-N'-(7-chloroquinolin-4-yl)-N,N-diethyl-pentane-1,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
SMILES	CACTVS	3.341	CCN(CC)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
InChI	InChI	1.03	InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKey	InChI	1.03	WHTVZRBIWZFKQO-CQSZACIVSA-N

222415

PDB entries from 2024-07-10

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