Chemical Components in the PDB

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NP4 : Summary

Code

NP4

One-letter code

X

Molecule name

(5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5Z)-12-chloro-13,15-dihydroxy-4,7,8,9-tetrahydro-2-benzoxacyclotridecine-1,10(3H,11H)-dione
OpenEye OEToolkits 1.5.0 (6Z)-14-chloro-15,17-dihydroxy-3-oxabicyclo[11.4.0]heptadeca-1(17),6,13,15-tetraene-2,11-dione

Formula

C16 H17 Cl O5

Formal charge

0

Molecular weight

324.756 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OCCC=CCCCC(=O)Cc2c1c(O)cc(O)c2Cl
SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)OCCC=CCCCC(=O)Cc2c1Cl
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c(c(c1O)Cl)CC(=O)CCCC=CCCOC2=O)O
Canonical SMILES CACTVS 3.341 Oc1cc(O)c2C(=O)OCC\C=C/CCCC(=O)Cc2c1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c(c(c1O)Cl)CC(=O)CCC\C=C/CCOC2=O)O

IUPAC InChI

InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-

IUPAC InChI key

AQKZYZQONWDDLS-IWQZZHSRSA-N
NP4

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-07-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned