Chemical Components in the PDB

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L3D : Summary

Code

L3D

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid
OpenEye OEToolkits 2.0.7 (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

Formal charge

0

Molecular weight

442.506 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

MIXIIJCBELCMCZ-VWLOTQADSA-N
L3D

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-04

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned