IUPAC Name
(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,44R,47S,50S,53S,56R,65S,70S)-44-amino-47-(4-aminobutyl)-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-31-[(S)-carboxy(hydroxy)methyl]-70-methyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid
Synonyms
27,46-(Methaniminopentaniminomethano)-6,43:15,40-bis(methanothiomethano)pyrrolo[2,1-d1][1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52]thiaheptadecaazacyclopentapentacontine, cyclic peptide deriv.; Antibiotic PA 48009; Lancovutide; Leucopeptin; Ancovenin, 2-L-lysine-6-(3-aminoalanine)-10-L-phenylalanine-12-L-phenylalanine-13-L-valine-15-(erythro-3-hydroxy-L-aspartic acid)-, cyclic 6-19)-imine; Duramycin A
Density
1.0238 g/cm3 (Predicted)
Sequence
CKQSCSFGPFTFVCDGNTK
Storage
-20 °C under inert atmosphere
Solubility
Slightly soluble in DMSO
InChI
InChI=1S/C88H123N23O25S3/c1-44(2)67-85(131)107-60-42-138-41-59-80(126)106-61-43-139-45(3)68(86(132)102-55(76(122)108-67)34-48-22-11-6-12-23-48)109-77(123)54(33-47-20-9-5-10-21-47)101-83(129)62-26-17-31-111(62)66(115)38-95-72(118)53(32-46-18-7-4-8-19-46)100-78(124)57(103-81(61)127)36-93-30-16-14-25-52(87(133)134)99-79(125)58(105-75(121)56(35-64(92)113)96-65(114)37-94-84(130)69(110-82(60)128)70(116)88(135)136)40-137-39-49(90)71(117)97-50(24-13-15-29-89)73(119)98-51(74(120)104-59)27-28-63(91)112/h4-12,18-23,44-45,49-62,67-70,93,116H,13-17,24-43,89-90H2,1-3H3,(H2,91,112)(H2,92,113)(H,94,130)(H,95,118)(H,96,114)(H,97,117)(H,98,119)(H,99,125)(H,100,124)(H,101,129)(H,102,132)(H,103,127)(H,104,120)(H,105,121)(H,106,126)(H,107,131)(H,108,122)(H,109,123)(H,110,128)(H,133,134)(H,135,136)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60-,61-,62-,67-,68+,69-,70-/m0/s1
InChI Key
BPIFGBWRBGTMHX-CREJVHTASA-N
Canonical SMILES
CC1C2C(=O)NC(C(=O)NC(C(=O)NC3CSCC4C(=O)NC(CS1)C(=O)NC(CNCCCCC(NC(=O)C(CSCC(C(=O)NC(C(=O)NC(C(=O)N4)CCC(=O)N)CCCCN)N)NC(=O)C(NC(=O)CNC(=O)C(NC3=O)C(C(=O)O)O)CC(=O)N)C(=O)O)C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)NC(C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8