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- ChemComp-7OO: [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7OO
NameName: [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid

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Chemical information

Composition
Formula: C37H44N3O4P / Number of atoms: 89 / Formula weight: 625.737 / Formal charge: 0
Others

7pfs

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7OO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PFS
History
Create componentAug 12, 2021
Initial releaseJan 26, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[CH](N)CCc4ccccc4)C(N)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)N)NC(=O)C(Cc1cc(cc(c1)c2ccccc2)c3ccccc3)CP(=O)(C(CCc4ccccc4)N)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[C@@H](N)CCc4ccccc4)C(N)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc3)CP(=O)([C@H](CCc4ccccc4)N)O

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InChI

InChI 1.03InChI=1S/C37H44N3O4P/c1-26(2)20-34(36(39)41)40-37(42)33(25-45(43,44)35(38)19-18-27-12-6-3-7-13-27)23-28-21-31(29-14-8-4-9-15-29)24-32(22-28)30-16-10-5-11-17-30/h3-17,21-22,24,26,33-35H,18-20,23,25,38H2,1-2H3,(H2,39,41)(H,40,42)(H,43,44)/t33-,34+,35-/m1/s1

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InChIKey

InChI 1.03RAXDQSLZABPHNA-GVBYMILNSA-N

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PDB entries

Showing all 1 items

PDB-7pfs:
Crystal structure of ERAP2 aminopeptidase in complex with phosphinic pseudotripeptide ((1R)-1-Amino-3-phenylpropyl){2-([1,1:3,1-terphenyl]-5-ylmethyl)-3-[((2S)-1-amino-1-oxo-3-phenylpropan-2-yl)-amino]-3-oxopropyl}phosphinic acid

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