Chemical Components in the PDB

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LM0 : Summary

Code

LM0

One-letter code

X

Molecule name

(3S)-N',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N',2-diacetyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
OpenEye OEToolkits 2.0.7 (3~{S})-~{N}',2-diethanoyl-3,4-dihydro-1~{H}-isoquinoline-3-carbohydrazide

Formula

C14 H17 N3 O3

Formal charge

0

Molecular weight

275.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)NNC(=O)C1Cc2ccccc2CN1C(C)=O
SMILES CACTVS 3.385 CC(=O)NNC(=O)[CH]1Cc2ccccc2CN1C(C)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NNC(=O)C1Cc2ccccc2CN1C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)NNC(=O)[C@@H]1Cc2ccccc2CN1C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)NNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C

IUPAC InChI

InChI=1S/C14H17N3O3/c1-9(18)15-16-14(20)13-7-11-5-3-4-6-12(11)8-17(13)10(2)19/h3-6,13H,7-8H2,1-2H3,(H,15,18)(H,16,20)/t13-/m0/s1

IUPAC InChI key

SATVLGDJXZFYJA-ZDUSSCGKSA-N
LM0

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-15

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned