Chemical Components in the PDB

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336 : Summary

Code

336

One-letter code

X

Molecule name

4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE

Synonyms

SCH66336

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(2-{4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]piperidin-1-yl}-2-oxoethyl)piperidine-1-carboxamide

Formula

C27 H31 Br2 Cl N4 O2

Formal charge

0

Molecular weight

638.822 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N4CCC(C3c1c(Br)cc(Cl)cc1CCc2cc(Br)cnc23)CC4)CC5CCN(C(=O)N)CC5
SMILES CACTVS 3.341 NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[CH]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35
SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1CCc3cc(cnc3C2C4CCN(CC4)C(=O)CC5CCN(CC5)C(=O)N)Br)Br)Cl
Canonical SMILES CACTVS 3.341 NC(=O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@H]3c4ncc(Br)cc4CCc5cc(Cl)cc(Br)c35
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1CCc3cc(cnc3[C@@H]2C4CCN(CC4)C(=O)CC5CCN(CC5)C(=O)N)Br)Br)Cl

IUPAC InChI

InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1

IUPAC InChI key

DHMTURDWPRKSOA-RUZDIDTESA-N
336

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-10-06

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned