Chemical Components in the PDB

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L4V : Summary

Code

L4V

One-letter code

X

Molecule name

13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][1]azacyclotetradecine-1,11(8H,12H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (6Z)-13-chloro-14,16-dihydroxy-2-methyl-3,4,5,8,9,10-hexahydro-2-benzazacyclotetradecine-1,11(2H,12H)-dione
OpenEye OEToolkits 1.7.6 (7Z)-18-chloranyl-12-methyl-15,17-bis(oxidanyl)-12-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-3,13-dione

Formula

C18 H22 Cl N O4

Formal charge

0

Molecular weight

351.825 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCC=CCCCN2C
SMILES CACTVS 3.385 CN1CCCC=CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
SMILES OpenEye OEToolkits 1.7.6 CN1CCCC=CCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
Canonical SMILES CACTVS 3.385 CN1CCC\C=C/CCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCC/C=C\CCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O

IUPAC InChI

InChI=1S/C18H22ClNO4/c1-20-9-7-5-3-2-4-6-8-12(21)10-13-16(18(20)24)14(22)11-15(23)17(13)19/h2-3,11,22-23H,4-10H2,1H3/b3-2-

IUPAC InChI key

XARNDFBZFLICCU-IHWYPQMZSA-N
L4V

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-08

Last modified at

2014-04-30

Status

Released

Obsoleted

Not Assigned