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BYT : Summary

Code

BYT

One-letter code

X

Molecule name

Biocytin

Systematic names

ProgramVersionName
ACDLabs 12.01 N~6~-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine
OpenEye OEToolkits 1.7.6 (2S)-6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-azanyl-hexanoic acid

Formula

C16 H28 N4 O4 S

Formal charge

0

Molecular weight

372.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCC(C(=O)O)N
SMILES CACTVS 3.385 N[CH](CCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)N)NC(=O)N2
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2

IUPAC InChI

InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1

IUPAC InChI key

BAQMYDQNMFBZNA-MNXVOIDGSA-N
BYT

wwPDB Information

Atom count

53 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-01

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned