Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

736 : Summary

Code

736

One-letter code

X

Molecule name

(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine

Formula

C24 H29 Cl N4 O2 S

Formal charge

0

Molecular weight

473.031 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N5CCC(C4c1ccc(Cl)cc1C(N2CCNCC2)=Cc3cccnc34)CC5)C
SMILES CACTVS 3.341 C[S](=O)(=O)N1CCC(CC1)[CH]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)N1CCC(CC1)C2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)N1CCC(CC1)[C@H]2c3ccc(Cl)cc3C(=Cc4cccnc24)N5CCNCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)N1CCC(CC1)[C@H]2c3ccc(cc3C(=Cc4c2nccc4)N5CCNCC5)Cl

IUPAC InChI

InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1

IUPAC InChI key

ZMGCFGGMTCMSDP-QHCPKHFHSA-N
736

wwPDB Information

Atom count

61 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned