Chemical Components in the PDB

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78C : Summary

Code

78C

One-letter code

X

Molecule name

CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclopentyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
OpenEye OEToolkits 1.9.2 cyclopentyl (4S)-2-oxidanylidene-4-phenyl-azetidine-1-carboxylate

Formula

C15 H17 N O3

Formal charge

0

Molecular weight

259.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC1CCCC1)N3C(=O)CC3c2ccccc2
SMILES CACTVS 3.385 O=C1C[CH](N1C(=O)OC2CCCC2)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2CC(=O)N2C(=O)OC3CCCC3
Canonical SMILES CACTVS 3.385 O=C1C[C@H](N1C(=O)OC2CCCC2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@@H]2CC(=O)N2C(=O)OC3CCCC3

IUPAC InChI

InChI=1S/C15H17NO3/c17-14-10-13(11-6-2-1-3-7-11)16(14)15(18)19-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2/t13-/m0/s1

IUPAC InChI key

HXGULOODWVYRBT-ZDUSSCGKSA-N
78C

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-11

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned