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- BIRD-PRD_001023: (2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001023
StatusStatus: REF ONLY
Name(2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C38H49N9O7 / Formula weight: 743.852
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1NC(C(=O)NC(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1C/C=C\c2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4
CACTVS 3.370NC(=O)[CH]1CCNC(=O)[CH](CCCNC(=O)c2cnccn2)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](CC=Cc4ccccc4)NC(=O)C=CC(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C=CCC2C(=O)NC(C(=O)NC(C(=O)NCCC(NC(=O)C=CC(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3)CC4CCCCC4

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SMILES CANONICAL

CACTVS 3.370NC(=O)[C@@H]1CCNC(=O)[C@H](CCCNC(=O)c2cnccn2)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](C\C=C\c4ccccc4)NC(=O)\C=C/C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C=CC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC[C@H](NC(=O)/C=C\C(=O)N2)C(=O)N)CCCNC(=O)c3cnccn3)CC4CCCCC4

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InChI

InChI 1.03InChI=1S/C38H49N9O7/c39-34(50)27-18-20-43-35(51)28(15-8-19-42-36(52)31-24-40-21-22-41-31)46-38(54)30(23-26-11-5-2-6-12-26)47-37(53)29(45-33(49)17-16-32(48)44-27)14-7-13-25-9-3-1-4-10-25/h1,3-4,7,9-10,13,16-17,21-22,24,26-30H,2,5-6,8,11-12,14-15,18-20,23H2,(H2,39,50)(H,42,52)(H,43,51)(H,44,48)(H,45,49)(H,46,54)(H,47,53)/b13-7?,17-16-/t27-,28+,29-,30?/m1/s1

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InChIKey

InChI 1.03WWKVFSPICQNZHM-UCFLXCRISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,5R,8S,13R,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenylprop-2-en-1-yl]-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
OpenEye OEToolkits 1.7.6(2R,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentakis(oxidanylidene)-2-(3-phenylprop-2-enyl)-8-[3-(pyrazin-2-ylcarbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide

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PDB-3u51:
Src in complex with DNA-templated macrocyclic inhibitor MC1

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