L3D

(2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid

Created:	2019-02-04
Last modified:	2019-12-11

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3 entries where L3D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	22

2D diagram of L3D

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Chemical Component Summary
Name	(2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula	C₂₇ H₂₆ N₂ O₄
Molecular Weight	442.506
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc4c(C(C(=O)O)OC(C)(C)C)c(c1c3c2c(cc1)OCCc2ccn3)c5c(n4)cccc5
SMILES	CACTVS	3.385	Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[CH](OC(C)(C)C)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)C(C(=O)O)OC(C)(C)C
Canonical SMILES	CACTVS	3.385	Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[C@H](OC(C)(C)C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)[C@@H](C(=O)O)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
InChIKey	InChI	1.03	MIXIIJCBELCMCZ-VWLOTQADSA-N

Related Resource References

Resource Name	Reference
PubChem	66561902
ChEMBL	CHEMBL3259907

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