CHEBI:138828 - Anatibant

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Anatibant
ChEBI ID CHEBI:138828
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C34H36Cl2N6O5S
Net Charge 0
Average Mass 711.660
Monoisotopic Mass 710.18449
InChI InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1
InChIKey XUHBBTKJWIBQMY-MHZLTWQESA-N
SMILES C1=CC=C2C(=C1OCC3=C(C=CC(=C3Cl)S(N4[C@@H](CCC4)C(NCCCNC(C5=CC=C(C=C5)C(N)=N)=O)=O)(=O)=O)Cl)N=C(C=C2C)C
ChEBI Ontology
Outgoing Anatibant (CHEBI:138828) is a proline derivative (CHEBI:26273)
Synonym Source
LF 16-0687 KEGG COMPOUND
Manual Xref Database
C20010 KEGG COMPOUND
View more database links
Last Modified
25 October 2017