Chemical Components in the PDB

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97M : Summary

Code

97M

One-letter code

X

Molecule name

(2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
OpenEye OEToolkits 1.9.2 [(2R)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-9-enoate

Formula

C19 H36 O4

Formal charge

0

Molecular weight

328.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCCC[C@H]=[C@H]CCCCCCCC(=O)OCC(CO)O
SMILES CACTVS 3.385 CCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 1.9.2 CCCCCCC=CCCCCCCCC(=O)OCC(CO)O
Canonical SMILES CACTVS 3.385 CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)O

IUPAC InChI

InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m1/s1

IUPAC InChI key

KVYUBFKSKZWZSV-JTHGQSKGSA-N
97M

wwPDB Information

Atom count

59 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-21

Last modified at

2016-08-12

Status

Released

Obsoleted

Not Assigned