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CHEBI:201834 - Bactenecin

ChEBI IDCHEBI:201834
ChEBI NameBactenecin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC63H118N24O13S2
Net Charge0
Average Mass1483.926
Monoisotopic Mass1482.87516
SMILESCCC(C)C1NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(N)CCCN=C(N)N)CSSCC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC1=O
InChIInChI=1S/C63H118N24O13S2/c1-13-34(11)46-57(97)78-38(21-17-25-75-62(69)70)49(89)83-43(31(5)6)54(94)82-42(53(93)79-39(59(99)100)22-18-26-76-63(71)72)29-102-101-28-41(81-51(91)40(27-30(3)4)80-48(88)36(64)19-15-23-73-60(65)66)52(92)77-37(20-16-24-74-61(67)68)50(90)86-47(35(12)14-2)58(98)85-44(32(7)8)55(95)84-45(33(9)10)56(96)87-46/h30-47H,13-29,64H2,1-12H3,(H,77,92)(H,78,97)(H,79,93)(H,80,88)(H,81,91)(H,82,94)(H,83,89)(H,84,95)(H,85,98)(H,86,90)(H,87,96)(H,99,100)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)
InChIKeyRHISNKCGUDDGEG-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Bactenecin (CHEBI:201834) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-bis[(2S)-butan-2-yl]-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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