CTAP   

GtoPdb Ligand ID: 1635

2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES NC(=NCCCC1NC(=O)C(NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CSSC(C(NC(=O)C(NC1=O)C(O)C)C(=O)NC(C(=O)N)C(O)C)(C)C)NC(=O)C(Cc1ccccc1)N)Cc1c[nH]c2c1cccc2)N
Isomeric SMILES NC(=NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CSSC([C@H](NC(=O)[C@@H](NC1=O)[C@H](O)C)C(=O)N[C@H](C(=O)N)[C@H](O)C)(C)C)NC(=O)[C@H](Cc1ccccc1)N)Cc1c[nH]c2c1cccc2)N
InChI InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33+,35+,36+,37+,38+,39+,40+,41-/m1/s1
InChI Key OFMQLVRLOGHAJI-RWMSPKCPSA-N
Classification
Compound class Peptide or derivative
Database Links
BindingDB Ligand 50020210
CAS Registry No. 103429-32-9
GtoPdb PubChem SID 135652066
PubChem CID 44309215
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