Chemical Components in the PDB

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4I5 : Summary

Code

4I5

One-letter code

X

Molecule name

(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
OpenEye OEToolkits 1.7.6 (6S)-2-chloranyl-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide

Formula

C14 H15 Cl N2 O

Formal charge

0

Molecular weight

262.735 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cc1c3c(nc1cc2)C(C(=O)N)CCCC3
SMILES CACTVS 3.370 NC(=O)[CH]1CCCCc2c1[nH]c3ccc(Cl)cc23
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)c3c([nH]2)C(CCCC3)C(=O)N
Canonical SMILES CACTVS 3.370 NC(=O)[C@H]1CCCCc2c1[nH]c3ccc(Cl)cc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCCC3)C(=O)N

IUPAC InChI

InChI=1S/C14H15ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,10,17H,1-4H2,(H2,16,18)/t10-/m0/s1

IUPAC InChI key

ABIVOOWWGYJNLV-JTQLQIEISA-N
4I5

wwPDB Information

Atom count

33 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-10

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned