Photobiotin (Q7187717)

photobiotin (English)

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[3-(4-azido-2-nitroanilino)propyl-methylamino]propyl]pentanamide

21 September 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₃H₃₅N₉O₄S

1 reference

photobiotin (English)

21 September 2016

canonical SMILES

CN(CCCNC1=C(C=C(C=C1)N=[N+]=[N-])[N+](=O)[O-])CCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3

1 reference

photobiotin (English)

21 September 2016

isomeric SMILES

CN(CCCNC1=C(C=C(C=C1)N=[N+]=[N-])[N+](=O)[O-])CCCNC(=O)CCCCC2[C@@H]3[C@H](CS2)NC(=O)N3

1 reference

photobiotin (English)

21 September 2016

1 reference

Medical Subject Headings

MeSH descriptor ID

C045549

InChI=1S/C23H35N9O4S/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22/h8-9,14,18,20,22,25H,2-7,10-13,15H2,1H3,(H,26,33)(H2,27,28,34)/t18-,20?,22-/m0/s1

15 March 2018

Identifiers

InChI

1 reference

photobiotin (English)

BRLRJZRHRJEWJY-JERZPMBSSA-N

21 September 2016

InChIKey

1 reference

photobiotin (English)

imported from Wikimedia project

21 September 2016

CAS Registry Number

96087-37-5

1 reference

1 reference

N-{3-[{3-[(4-Azido-2-nitrophenyl)amino]propyl}(methyl)amino]propyl}-5-[(3aS,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide (English)

21 September 2016

2 references

photobiotin (English)

matched by identifier from

21 September 2016

InChIKey

BRLRJZRHRJEWJY-JERZPMBSSA-N

1 reference

1 reference

matched by identifier from

InChIKey

BRLRJZRHRJEWJY-JERZPMBSSA-N

DSSTOX compound identifier

0 references

1 reference

Medical Subject Headings

14 March 2018

0 references

Microsoft Academic ID

0 references

1 reference

inferred by common MeSH mappings on source and on Wikidata

stated in

UMLS 2023