spantide II   Click here for help

GtoPdb Ligand ID: 2097

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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CCCCC(C(=O)N(C(=O)C1CCCN1C(=O)C(Cc1cccnc1)N)C(=O)C1CCCN1C(=O)C(CCCCNC(=O)c1cccnc1)N)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1ccc(c(c1)Cl)Cl)N)CC(=O)N)Cc1ccccc1)CC(C)C
Isomeric SMILES CCCC[C@@H](C(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cccnc1)N)C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCNC(=O)c1cccnc1)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(c(c1)Cl)Cl)N)CC(=O)N)Cc1ccccc1)CC(C)C
InChI InChI=1S/C86H104Cl2N18O13/c1-4-5-26-66(84(117)106(86(119)73-30-18-37-105(73)83(116)63(91)41-53-21-15-33-93-46-53)85(118)72-29-17-36-104(72)82(115)61(89)25-13-14-35-95-75(108)54-22-16-34-94-47-54)98-77(110)67(38-50(2)3)100-79(112)69(43-55-48-96-64-27-11-9-23-57(55)64)102-78(111)68(42-51-19-7-6-8-20-51)101-80(113)70(44-56-49-97-65-28-12-10-24-58(56)65)103-81(114)71(45-74(92)107)99-76(109)62(90)40-52-31-32-59(87)60(88)39-52/h6-12,15-16,19-24,27-28,31-34,39,46-50,61-63,66-73,96-97H,4-5,13-14,17-18,25-26,29-30,35-38,40-45,89-91H2,1-3H3,(H2,92,107)(H,95,108)(H,98,110)(H,99,109)(H,100,112)(H,101,113)(H,102,111)(H,103,114)/t61-,62-,63+,66+,67+,68+,69-,70-,71+,72+,73+/m1/s1
InChI Key AZZJAARMZMEIHY-BBKUSFMUSA-N
Classification Click here for help
Compound class Peptide or derivative
Database Links Click here for help
CAS Registry No. 129176-97-2
GtoPdb PubChem SID 135652475
PubChem CID 16131028
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