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- ChemComp-ZP6: (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]car... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZP6
NameName: (2S)-3-phenyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]carbonylamino]propanoic acid

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Chemical information

Composition
Formula: C22H24N2O5 / Number of atoms: 53 / Formula weight: 396.436 / Formal charge: 0
Others

7coo

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZP6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7COO
History
Create componentAug 7, 2020
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / Brenda / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27)/t18-,19-/m0/s1

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InChIKey

InChI 1.03GMUYSWQSSRROPG-OALUTQOASA-N

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PDB entries

Showing all 4 items

PDB-7coo:
Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with Cyclohexylamine

PDB-7cvr:
Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Tetralylamine

PDB-7d0t:
Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-1-Indanylamine

PDB-7e46:
Structure of the CYP102A1 Haem Domain with N-Carboxybenzyl-L-Prolyl-L-Phenylalanine in complex with (S)-(-)-1-Phenylethylamine

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