LCB1   Click here for help

GtoPdb Ligand ID: 11236

Comment: A synthetic peptide that binds potently to the ACE2 binding domain of the SARS-CoV-2 spike protein, and blocks entry of SARS-CoV-2 in vitro. The peptide sequence was obtained from supplementary table S2 in the original article [1]. The chemical SMILES was generated using the HELM editor. Note that the peptide in the PDB crystal complex with SARS-CoV-2 spike is shorter by one amino acid (missing the Arg at the COOH terminal) than the sequence we show here - see 7JZL .
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2D Structure
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SMILES / InChI / InChIKey
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Canonical 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)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](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)O)CCCNC(=N)N)CCC(=O)O)C(C)C)CCC(=O)O)CCC(=O)O)CC(C)C)CC(C)C)CCCNC(=N)N)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)CC(C)C)CC(C)C)CCCNC(=N)N)CCC(=O)O)CC(=O)O)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](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](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCCN)CCC(=O)O)CC(C)C)CCC(=O)N)CCCCN)Cc1ccc(cc1)O)CCC(=O)O)CCSC)CCCNC(=N)N)CC(C)C)CC(C)C)CC(=O)O)CCC(=O)O)CC(C)C)C)CCC(=O)O)C)CO)CCSC)CCCNC(=N)N)CO)CC(=O)O)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)Cc1ccccc1)CCSC
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)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](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)O)CCCNC(=N)N)CCC(=O)O)C(C)C)CCC(=O)O)CCC(=O)O)CC(C)C)CC(C)C)CCCNC(=N)N)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)CC(C)C)CC(C)C)CCCNC(=N)N)CCC(=O)O)CC(=O)O)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](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](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCCN)CCC(=O)O)CC(C)C)CCC(=O)N)CCCCN)Cc1ccc(cc1)O)CCC(=O)O)CCSC)CCCNC(=N)N)CC(C)C)CC(C)C)CC(=O)O)CCC(=O)O)CC(C)C)C)CCC(=O)O)C)CO)CCSC)CCCNC(=N)N)CO)CC(=O)O)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)Cc1ccccc1)CCSC
InChI Key NDMHMGNPFJKEIS-HNVXLNGZSA-N
Classification Click here for help
Compound class Peptide or derivative
Database Links Click here for help
GtoPdb PubChem SID 434122296
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