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Summary Geometry Related PDB entries

G4C

Summary

Name:	2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Formula:	C24 H29 Cl2 N O3
Formal charge:	0
Formula weight:	450.398 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[2,6-bis(chloranyl)phenyl]-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1
InChIKey	InChI	1.03	XHCSBQBBGNQINS-DOTOQJQBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1N([C@@H](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
SMILES	CACTVS	3.385	C[CH]1N([CH](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1c2cccc(c2C[C@@H](N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O
SMILES	OpenEye OEToolkits	2.0.7	CC1c2cccc(c2CC(N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O

222415

건을2024-07-10부터공개중

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