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- ChemComp-M80: 3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPAN... -

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Basic information

EntryDatabase: PDB chemical components / ID: M80
NameName: 3-[4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)phenyl]propanoic acid

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Chemical information

Composition
Formula: C26H26N2O5 / Number of atoms: 59 / Formula weight: 446.495 / Formal charge: 0
Others

2xas

Type: non-polymer / PDB classification: HETAIN / Three letter code: M80 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XAS
History
Create componentMar 31, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(O)CCc1ccc(cc1)NC(=O)C(NC(=O)OCc2ccccc2)Cc3ccccc3
CACTVS 3.352OC(=O)CCc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3ccccc3)cc1
OpenEye OEToolkits 1.6.1c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.352OC(=O)CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)cc1
OpenEye OEToolkits 1.6.1c1ccc(cc1)C[C@@H](C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C26H26N2O5/c29-24(30)16-13-19-11-14-22(15-12-19)27-25(31)23(17-20-7-3-1-4-8-20)28-26(32)33-18-21-9-5-2-6-10-21/h1-12,14-15,23H,13,16-18H2,(H,27,31)(H,28,32)(H,29,30)/t23-/m0/s1

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InChIKey

InChI 1.03UUUSYJRIAPGCQL-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)phenyl]propanoic acid
OpenEye OEToolkits 1.6.13-[4-[[(2S)-3-phenyl-2-phenylmethoxycarbonylamino-propanoyl]amino]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-2xas:
Crystal structure of LSD1-CoREST in complex with a tranylcypromine derivative (MC2580, 14e)

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