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Summary Geometry Related PDB entries

5JJ

Summary

Name:	N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine
Formula:	C20 H17 Cl2 N3
Formal charge:	0
Formula weight:	370.275 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine
OpenEye OEToolkits	1.9.2	N6-[2,6-bis(chloranyl)phenyl]-N6-pent-2-ynyl-quinoline-4,6-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(N)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)CC#CCC
InChI	InChI	1.03	InChI=1S/C20H17Cl2N3/c1-2-3-4-12-25(20-16(21)6-5-7-17(20)22)14-8-9-19-15(13-14)18(23)10-11-24-19/h5-11,13H,2,12H2,1H3,(H2,23,24)
InChIKey	InChI	1.03	XBWBLXQDIZDDLL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl
SMILES	CACTVS	3.385	CCC#CCN(c1ccc2nccc(N)c2c1)c3c(Cl)cccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl
SMILES	OpenEye OEToolkits	1.9.2	CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl

222415

PDB entries from 2024-07-10

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