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Summary Geometry Related PDB entries

5LR

Summary

Name:	5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine
Formula:	C22 H24 Cl N3 O2 S
Formal charge:	0
Formula weight:	429.963 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25)
InChIKey	InChI	1.03	MAOQHBNJMHYTOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
SMILES	CACTVS	3.385	CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.4	CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl

222415

PDB entries from 2024-07-10

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