IUPAC Name
3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-31-[(2S)-butan-2-yl]-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-82-methyl-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4-propan-2-yl-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid
Synonyms
Gly-Leu-Pro-Val-Cys-Gly-Glu-Thr-Cys-Ala-Gly-Gly-Thr-Cys-Asn-Thr-Pro-Gly-Cys-Ser-Cys-Ser-Trp-Pro-Ile-Cys-Thr-Arg-Asn
Sequence
(cyclo)-AGGTC(1)NTPGC(2)SC(3)SWPIC(1)TRNGLPVC(2)GETC(3)-(cyclo)
InChI
InChI=1S/C115H175N35O39S6/c1-12-51(6)86-108(183)139-73-48-195-194-47-72-101(176)133-63(34-78(117)158)96(171)147-90(56(11)156)114(189)150-30-16-22-74(150)104(179)126-40-82(162)130-69-44-191-190-43-68(138-107(182)85(50(4)5)143-105(180)75-23-17-28-148(75)112(187)64(31-49(2)3)129-81(161)39-124-92(167)62(33-77(116)157)132-94(169)60(21-15-27-120-115(118)119)131-110(185)88(54(9)154)146-103(73)178)93(168)125-38-80(160)128-61(25-26-84(164)165)95(170)145-89(55(10)155)111(186)140-70(99(174)127-52(7)91(166)123-36-79(159)122-37-83(163)142-87(53(8)153)109(184)141-72)45-192-193-46-71(137-98(173)67(42-152)135-100(69)175)102(177)136-66(41-151)97(172)134-65(32-57-35-121-59-20-14-13-19-58(57)59)113(188)149-29-18-24-76(149)106(181)144-86/h13-14,19-20,35,49-56,60-76,85-90,121,151-156H,12,15-18,21-34,36-48H2,1-11H3,(H2,116,157)(H2,117,158)(H,122,159)(H,123,166)(H,124,167)(H,125,168)(H,126,179)(H,127,174)(H,128,160)(H,129,161)(H,130,162)(H,131,185)(H,132,169)(H,133,176)(H,134,172)(H,135,175)(H,136,177)(H,137,173)(H,138,182)(H,139,183)(H,140,186)(H,141,184)(H,142,163)(H,143,180)(H,144,181)(H,145,170)(H,146,178)(H,147,171)(H,164,165)(H4,118,119,120)/t51-,52-,53+,54+,55+,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-/m0/s1
InChI Key
JRQOVZFYMIMYDG-KAIQXEDGSA-N
Canonical SMILES
CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NCC(=O)NC5CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)N1)CC7=CNC8=CC=CC=C87)CO)NC(=O)C(NC5=O)CO)C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N3)C(C)O)C)C(C)O)CCC(=O)O)NC(=O)C(NC(=O)C9CCCN9C(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)O)CCCNC(=N)N)CC(=O)N)CC(C)C)C(C)C)C(C)O)CC(=O)N