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BH7 : Summary

Code

BH7

One-letter code

X

Molecule name

E-AMINO BIOTINYL CAPROIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
OpenEye OEToolkits 1.5.0 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-4-yl]pentanoylamino]hexanoic acid

Formula

C16 H27 N3 O4 S

Formal charge

0

Molecular weight

357.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
SMILES OpenEye OEToolkits 1.5.0 C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
Canonical SMILES CACTVS 3.341 OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2

IUPAC InChI

InChI=1S/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1

IUPAC InChI key

CMUGHZFPFWNUQT-HUBLWGQQSA-N
BH7

wwPDB Information

Atom count

51 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned