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2B8 : Summary

Code

2B8

One-letter code

X

Molecule name

(5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid
OpenEye OEToolkits 1.9.2 (5R)-5-(3-azanylpropyl)-1-propyl-6,7-dihydro-4H-benzimidazole-5-carboxylic acid

Formula

C14 H23 N3 O2

Formal charge

0

Molecular weight

265.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C2(CCc1c(ncn1CCC)C2)CCCN
SMILES CACTVS 3.385 CCCn1cnc2C[C](CCCN)(CCc12)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CCCn1cnc2c1CCC(C2)(CCCN)C(=O)O
Canonical SMILES CACTVS 3.385 CCCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCn1cnc2c1CC[C@@](C2)(CCCN)C(=O)O

IUPAC InChI

InChI=1S/C14H23N3O2/c1-2-8-17-10-16-11-9-14(13(18)19,5-3-7-15)6-4-12(11)17/h10H,2-9,15H2,1H3,(H,18,19)/t14-/m1/s1

IUPAC InChI key

DPDWQELEXVLQSO-CQSZACIVSA-N
2B8

wwPDB Information

Atom count

42 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned