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- BIRD-PRD_001125: N-[(2S)-2-({(2S)-2-[(N-acetyl-D-alpha-aspartyl)amino]-7-methoxy-7... -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001125
StatusStatus: REF ONLY
NameN-[(2S)-2-({(2S)-2-[(N-acetyl-D-alpha-aspartyl)amino]-7-methoxy-7-oxoheptanoyl}amino)butanoyl]-L-norleucyl-L-leucyl-L-prolyl-L-tryptophyl-L-proline

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C51H75N9O14 / Formula weight: 1038.193
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=C(O)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N2C(C(=O)O)CCC2)Cc4c3ccccc3nc4)CC(C)C)CCCC)CC)CCCCC(=O)OC
CACTVS 3.385CCCC[CH](NC(=O)[CH](CC)NC(=O)[CH](CCCCC(=O)OC)NC(=O)[CH](CC(O)=O)NC(C)=O)C(=O)N[CH](CC(C)C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)N4CCC[CH]4C(O)=O
OpenEye OEToolkits 1.7.6CCCCC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)N4CCCC4C(=O)O)NC(=O)C(CC)NC(=O)C(CCCCC(=O)OC)NC(=O)C(CC(=O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385CCCC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCCCC(=O)OC)NC(=O)[C@@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N4CCC[C@H]4C(O)=O
OpenEye OEToolkits 1.7.6CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N4CCC[C@H]4C(=O)O)NC(=O)[C@H](CC)NC(=O)[C@H](CCCCC(=O)OC)NC(=O)[C@@H](CC(=O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C51H75N9O14/c1-7-9-17-35(55-44(65)33(8-2)54-45(66)36(19-12-13-22-43(64)74-6)56-47(68)37(27-42(62)63)53-30(5)61)46(67)57-38(25-29(3)4)49(70)59-23-14-20-40(59)48(69)58-39(50(71)60-24-15-21-41(60)51(72)73)26-31-28-52-34-18-11-10-16-32(31)34/h10-11,16,18,28-29,33,35-41,52H,7-9,12-15,17,19-27H2,1-6H3,(H,53,61)(H,54,66)(H,55,65)(H,56,68)(H,57,67)(H,58,69)(H,62,63)(H,72,73)/t33-,35-,36-,37+,38-,39-,40-,41-/m0/s1

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InChIKey

InChI 1.03NGDKWPGUPLEZQQ-IIBQGKRMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-2-({(2S)-2-[(N-acetyl-D-alpha-aspartyl)amino]-7-methoxy-7-oxoheptanoyl}amino)butanoyl]-L-norleucyl-L-leucyl-L-prolyl-L-tryptophyl-L-proline
OpenEye OEToolkits 1.7.6(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-7-methoxy-7-oxidanylidene-heptanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4kty:
Fibrin-stabilizing factor with a bound ligand

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