astressin   

GtoPdb Ligand ID: 925

2D Structure
Click here for structure editor
SMILES / InChI / InChIKey
Canonical SMILES CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)C)Cc1nc[nH]c1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(CC)C)C(=O)N)C(CC)C)CCC(=O)O)CCCC)CC(C)C)CCCCN)CCCNC(=N)N)CC(=O)N)CCC(=O)N)C)CC(C)C)CCC(=O)N)CCC(=O)O)C)CCCNC(=N)N)C)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)N)Cc1nc[nH]c1)CC(C)C)CC(C)C)CCCNC(=N)N)CCC(=O)O)CC(C)C)CCC(=O)O
Isomeric SMILES CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)Cc1nc[nH]c1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)[C@H](CC)C)CCC(=O)O)CCCC)CC(C)C)CCCCN)CCCNC(=N)N)CC(=O)N)CCC(=O)N)C)CC(C)C)CCC(=O)N)CCC(=O)O)C)CCCNC(=N)N)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)N)Cc1nc[nH]c1)CC(C)C)CC(C)C)CCCNC(=N)N)CCC(=O)O)CC(C)C)CCC(=O)O
InChI InChI=1S/C161H269N49O42/c1-23-27-41-96(189-145(239)107(52-59-123(217)218)199-152(246)114(71-84(13)14)207-157(251)126(85(15)16)208-147(241)108(53-60-124(219)220)197-140(234)102(47-38-66-179-161(172)173)193-151(245)112(69-82(9)10)204-153(247)113(70-83(11)12)205-155(249)116(74-94-77-175-79-181-94)201-134(228)95(163)72-92-39-30-29-31-40-92)135(229)182-88(19)130(224)186-100(45-36-64-177-159(168)169)136(230)183-89(20)131(225)188-106(51-58-122(215)216)144(238)195-104(49-56-119(165)212)146(240)202-110(67-80(5)6)149(243)185-90(21)132(226)187-103(48-55-118(164)211)143(237)196-105-50-57-121(214)176-63-35-33-44-99(192-154(248)115(73-93-76-174-78-180-93)200-133(227)91(22)184-137(105)231)142(236)206-117(75-120(166)213)156(250)194-101(46-37-65-178-160(170)171)139(233)190-98(43-32-34-62-162)141(235)203-111(68-81(7)8)150(244)191-97(42-28-24-2)138(232)198-109(54-61-125(221)222)148(242)210-128(87(18)26-4)158(252)209-127(129(167)223)86(17)25-3/h29-31,39-40,76-91,95-117,126-128H,23-28,32-38,41-75,162-163H2,1-22H3,(H2,164,211)(H2,165,212)(H2,166,213)(H2,167,223)(H,174,180)(H,175,181)(H,176,214)(H,182,229)(H,183,230)(H,184,231)(H,185,243)(H,186,224)(H,187,226)(H,188,225)(H,189,239)(H,190,233)(H,191,244)(H,192,248)(H,193,245)(H,194,250)(H,195,238)(H,196,237)(H,197,234)(H,198,232)(H,199,246)(H,200,227)(H,201,228)(H,202,240)(H,203,235)(H,204,247)(H,205,249)(H,206,236)(H,207,251)(H,208,241)(H,209,252)(H,210,242)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H4,168,169,177)(H4,170,171,178)(H4,172,173,179)/t86-,87-,88-,89-,90-,91-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,126-,127-,128-/m0/s1
InChI Key HPYIIXJJVYSMCV-MGDXKYBTSA-N
Classification
Compound class Peptide or derivative
Database Links
CAS Registry No. 170809-51-5 (source: Scifinder)
ChEBI CHEBI:76649
GtoPdb PubChem SID 135652001
PubChem CID 16133798
Search Google for chemical match using the InChIKey HPYIIXJJVYSMCV-MGDXKYBTSA-N
Search Google for chemicals with the same backbone HPYIIXJJVYSMCV
Search UniChem for chemical match using the InChIKey HPYIIXJJVYSMCV-MGDXKYBTSA-N
Search UniChem for chemicals with the same backbone HPYIIXJJVYSMCV

Product suppliers

View disclaimer

Tocris
Astressin
Cat. No. 1606