Chemical Components in the PDB

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2AV : Summary

Code

2AV

One-letter code

X

Molecule name

[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzothiene-4,2-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
OpenEye OEToolkits 1.7.6 [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-[[[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonyl-1-benzothiophen-4-yl]-dimethyl-silyl]oxy-dimethyl-silyl]-1-benzothiophen-2-yl]methanone

Formula

C46 H54 N4 O3 S2 Si2

Formal charge

0

Molecular weight

831.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N2CCC(c1cccc(c1)CN)CC2)c4sc3cccc(c3c4)[Si](O[Si](c5cccc6sc(cc56)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C
SMILES CACTVS 3.385 C[Si](C)(O[Si](C)(C)c1cccc2sc(cc12)C(=O)N3CCC(CC3)c4cccc(CN)c4)c5cccc6sc(cc56)C(=O)N7CCC(CC7)c8cccc(CN)c8
SMILES OpenEye OEToolkits 1.7.6 C[Si](C)(c1cccc2c1cc(s2)C(=O)N3CCC(CC3)c4cccc(c4)CN)O[Si](C)(C)c5cccc6c5cc(s6)C(=O)N7CCC(CC7)c8cccc(c8)CN
Canonical SMILES CACTVS 3.385 C[Si](C)(O[Si](C)(C)c1cccc2sc(cc12)C(=O)N3CCC(CC3)c4cccc(CN)c4)c5cccc6sc(cc56)C(=O)N7CCC(CC7)c8cccc(CN)c8
Canonical SMILES OpenEye OEToolkits 1.7.6 C[Si](C)(c1cccc2c1cc(s2)C(=O)N3CCC(CC3)c4cccc(c4)CN)O[Si](C)(C)c5cccc6c5cc(s6)C(=O)N7CCC(CC7)c8cccc(c8)CN

IUPAC InChI

InChI=1S/C46H54N4O3S2Si2/c1-56(2,43-15-7-13-39-37(43)27-41(54-39)45(51)49-21-17-33(18-22-49)35-11-5-9-31(25-35)29-47)53-57(3,4)44-16-8-14-40-38(44)28-42(55-40)46(52)50-23-19-34(20-24-50)36-12-6-10-32(26-36)30-48/h5-16,25-28,33-34H,17-24,29-30,47-48H2,1-4H3

IUPAC InChI key

HUNBWFBTHACFDP-UHFFFAOYSA-N
2AV

wwPDB Information

Atom count

111 (57 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-16

Last modified at

2015-03-13

Status

Released

Obsoleted

Not Assigned