Chemical Components in the PDB

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LF0 : Summary

Code

LF0

One-letter code

X

Molecule name

(2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Formula

C25 H27 N O4

Formal charge

0

Molecular weight

405.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C
SMILES CACTVS 3.370 Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)C(C(=O)O)OC(C)(C)C
Canonical SMILES CACTVS 3.370 Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)[C@@H](C(=O)O)OC(C)(C)C

IUPAC InChI

InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1

IUPAC InChI key

ZFERZAMPQIXCPM-QHCPKHFHSA-N
LF0

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-21

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned