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Summary Geometry Related PDB entries

1B9

Summary

Name:	3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
Formula:	C18 H18 Br Cl N2 O2 S
Formal charge:	0
Formula weight:	441.77 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
OpenEye OEToolkits	1.7.6	(2S)-3-(4-bromanylthiophen-3-yl)-2-[(6-chloranyl-3,3-dimethyl-4H-isoquinolin-1-yl)amino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1c(csc1)CC(NC3=NC(C)(C)Cc2cc(Cl)ccc23)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H18BrClN2O2S/c1-18(2)7-10-5-12(20)3-4-13(10)16(22-18)21-15(17(23)24)6-11-8-25-9-14(11)19/h3-5,8-9,15H,6-7H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1
InChIKey	InChI	1.03	LZMNPXMCRBRYAN-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3Br)C(O)=O
SMILES	CACTVS	3.370	CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3cscc3Br)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3cscc3Br)C(=O)O)Cl)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(Cc2cc(ccc2C(=N1)NC(Cc3cscc3Br)C(=O)O)Cl)C

222415

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