SQ007-5   Click here for help

GtoPdb Ligand ID: 8379

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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NCCCCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)C)CC(C)C)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1c[nH]c2c1cccc2)N)CC(=O)O)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N)C)CO
Isomeric SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)C)CC(C)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)CC(=O)O)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N)C)CO
InChI InChI=1S/C90H137N31O19/c1-46(2)35-65(76(129)108-44-71(123)111-66(36-47(3)4)81(134)110-48(5)73(126)116-64(86(139)140)29-18-34-104-90(99)100)118-79(132)60(25-13-14-30-91)115-85(138)70(45-122)121-74(127)49(6)109-77(130)61(26-15-31-101-87(93)94)113-82(135)68(39-52-43-107-59-24-12-9-21-55(52)59)119-80(133)63(28-17-33-103-89(97)98)112-78(131)62(27-16-32-102-88(95)96)114-84(137)69(40-72(124)125)120-83(136)67(38-51-42-106-58-23-11-8-20-54(51)58)117-75(128)56(92)37-50-41-105-57-22-10-7-19-53(50)57/h7-12,19-24,41-43,46-49,56,60-70,105-107,122H,13-18,25-40,44-45,91-92H2,1-6H3,(H,108,129)(H,109,130)(H,110,134)(H,111,123)(H,112,131)(H,113,135)(H,114,137)(H,115,138)(H,116,126)(H,117,128)(H,118,132)(H,119,133)(H,120,136)(H,121,127)(H,124,125)(H,139,140)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t48-,49-,56-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
InChI Key CZCSLPSTPNFNFR-WILIORGOSA-N
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Compound class Peptide or derivative
Database Links Click here for help
GtoPdb PubChem SID 252166591
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