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Summary Geometry Related PDB entries

7SK

Summary

Name:	(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid
Formula:	C24 H27 N O4
Formal charge:	0
Formula weight:	393.475 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid
OpenEye OEToolkits	2.0.6	(2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)C(c4c(c2ccc1OCCCc1c2)c3ccccc3n4C)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C24H27NO4/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27)/t22-/m0/s1
InChIKey	InChI	1.03	JEETZBQOULTRJG-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
SMILES	CACTVS	3.385	Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)O[C@@H](c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)OC(c1c(c2ccccc2n1C)c3ccc4c(c3)CCCO4)C(=O)O

222415

數據於2024-07-10公開中

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