Chemical Components in the PDB

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43L : Summary

Code

43L

One-letter code

X

Molecule name

(5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
OpenEye OEToolkits 1.9.2 (5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydro-[1,2,3,4]tetrazolo[1,5-a]pyrimidine

Formula

C16 H13 Br2 N5

Formal charge

0

Molecular weight

435.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cccc(c1)C3n4nnnc4NC(c2cccc(Br)c2)C3
SMILES CACTVS 3.385 Brc1cccc(c1)[CH]2C[CH](n3nnnc3N2)c4cccc(Br)c4
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Br)C2CC(n3c(nnn3)N2)c4cccc(c4)Br
Canonical SMILES CACTVS 3.385 Brc1cccc(c1)[C@@H]2C[C@@H](n3nnnc3N2)c4cccc(Br)c4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)Br)[C@@H]2C[C@@H](n3c(nnn3)N2)c4cccc(c4)Br

IUPAC InChI

InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1

IUPAC InChI key

JHRYBPMSBXHLJL-LSDHHAIUSA-N
43L

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-28

Last modified at

2015-12-04

Status

Released

Obsoleted

Not Assigned