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Summary Geometry Related PDB entries

2SQ

Summary

Name:	(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid
Formula:	C26 H28 F N O5
Formal charge:	0
Formula weight:	453.503 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid
OpenEye OEToolkits	1.7.6	(2S)-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxidanylidene-isoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(OC(C)(C)C)C=4N(C(=O)c1ccccc1C=4c3cc(F)c2OCCCc2c3C)C
InChI	InChI	1.03	InChI=1S/C26H28FNO5/c1-14-15-11-8-12-32-22(15)19(27)13-18(14)20-16-9-6-7-10-17(16)24(29)28(5)21(20)23(25(30)31)33-26(2,3)4/h6-7,9-10,13,23H,8,11-12H2,1-5H3,(H,30,31)/t23-/m0/s1
InChIKey	InChI	1.03	LDALHHGVIZRJPA-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)c2ccccc2C(=C1[C@H](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCCc4c3C
SMILES	CACTVS	3.385	CN1C(=O)c2ccccc2C(=C1[CH](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCCc4c3C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(cc(c2c1CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)[C@@H](C(=O)O)OC(C)(C)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(cc(c2c1CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)C(C(=O)O)OC(C)(C)C

221716

PDB entries from 2024-06-26

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