Chemical Components in the PDB

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OCZ : Summary

Code

OCZ

One-letter code

X

Molecule name

(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
OpenEye OEToolkits 1.9.2 (1S)-6-chloranyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

Formula

C13 H13 Cl N2 O

Formal charge

0

Molecular weight

248.708 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2c(cc1)nc3c2CCCC3C(=O)N
SMILES CACTVS 3.385 NC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)[C@H]1CCCc2c1[nH]c3ccc(Cl)cc23
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCC3)C(=O)N

IUPAC InChI

InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1

IUPAC InChI key

FUZYTVDVLBBXDL-VIFPVBQESA-N
OCZ

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-24

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned