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CHEBI:229671 - zilucoplan(4−)

ChEBI IDCHEBI:229671
ChEBI Namezilucoplan(4−)
Stars
ASCII Namezilucoplan(4-)
DefinitionA peptide anion resulting from the deprotonation of the five carboxy groups and protonation of the L-arginine nitrogen; Major species at pH 7.3.
Last Modified22 February 2024
SubmitterAdnan
DownloadsMolfile
FormulaC172H274N24O55
Net Charge-4
Average Mass3558.197
Monoisotopic Mass3555.94033
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc2ncccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])N(C)C(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)(C)C)C1CCCCC1)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C172H278N24O55/c1-9-10-11-12-13-14-15-16-17-18-19-20-27-44-146(202)182-136(170(226)227)53-56-144(200)177-64-67-229-69-71-231-73-75-233-77-79-235-81-83-237-85-87-239-89-91-241-93-95-243-97-99-245-101-103-247-105-107-249-109-111-251-113-112-250-110-108-248-106-104-246-102-100-244-98-96-242-94-92-240-90-88-238-86-84-236-82-80-234-78-76-232-74-72-230-70-68-228-66-59-145(201)175-60-31-29-41-135(169(224)225)186-165(220)152(126-37-25-22-26-38-126)193-162(217)142-43-34-65-196(142)168(223)140(116-125-47-51-129(199)52-48-125)190-157(212)133(54-57-148(204)205)184-161(216)139(117-127-120-180-154-130(127)39-32-62-178-154)188-159(214)138(115-124-45-49-128(198)50-46-124)189-166(221)153(172(5,6)7)194-163(218)143(119-150(208)209)195(8)167(222)141-118-147(203)176-61-30-28-40-131(181-122(4)197)158(213)192-151(121(2)3)164(219)185-134(55-58-149(206)207)156(211)183-132(42-33-63-179-171(173)174)155(210)187-137(160(215)191-141)114-123-35-23-21-24-36-123/h21,23-24,32,35-36,39,45-52,62,120-121,126,131-143,151-153,198-199H,9-20,22,25-31,33-34,37-38,40-44,53-61,63-119H2,1-8H3,(H,175,201)(H,176,203)(H,177,200)(H,178,180)(H,181,197)(H,182,202)(H,183,211)(H,184,216)(H,185,219)(H,186,220)(H,187,210)(H,188,214)(H,189,221)(H,190,212)(H,191,215)(H,192,213)(H,193,217)(H,194,218)(H,204,205)(H,206,207)(H,208,209)(H,224,225)(H,226,227)(H4,173,174,179)/p-4/t131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,151-,152-,153+/m0/s1
InChIKeyJDXCOXKBIGBZSK-PSNKNOTQSA-J
ChEBI Ontology
Outgoing Relation(s)
zilucoplan(4−) (CHEBI:229671) is a peptide anion (CHEBI:60334)
zilucoplan(4−) (CHEBI:229671) is conjugate base of zilucoplan (CHEBI:229659)
Incoming Relation(s)
zilucoplan sodium (CHEBI:229660) has part zilucoplan(4−) (CHEBI:229671)
zilucoplan (CHEBI:229659) is conjugate acid of zilucoplan(4−) (CHEBI:229671)
IUPAC Name 
N-{(2S)-2-[{[(2S,5S,8S,11S,14S,22S)-22-acetamido-8-(3-{[amino(iminio)methyl]amino}propyl)-11-benzyl-5-(2-carboxylatoethyl)-3,6,9,12,16,23-hexaoxo-2-(propan-2-yl)-1,4,7,10,13,17-hexaazacyclotricosan-14-yl]carbonyl}(methyl)amino]-3-carboxylatopropanoyl}-3-methyl-L-valyl-L-tyrosyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanyl-5-oxidanidyl-5-oxidanylidene-L-norvalyl-L-tyrosyl-N-[(1S,4S,89S)-4,89-dicarboxylato-1-cyclohexyl-2,10,86,91-tetraoxo-13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82-tetracosaoxa-3,9,85,90-tetraazahexahect-1-yl]-L-prolinamide
Synonym  Source
zilucoplan tetraanionChEBI