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BioLiP

PDB CCD ID: 01J
Number of entries in BioLiP: 0
Chemical formula: C20 H24 N2 O4
InChI: InChI=1S/C20H24N2O4/c23-19(24)18(21-20(25)22-11-13-26-14-12-22)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-18,20-21,25H,11-14H2,(H,23,24)/t18-,20+/m1/s1
InChIKey: GJAJEXRMMBBABJ-QUCCMNQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(c2ccccc2)C(C(=O)O)NC(N3CCOCC3)O
CACTVS 3.370O[C@@H](N[C@H](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3
ACDLabs 12.01O=C(O)C(NC(O)N1CCOCC1)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)O)N[C@@H](N3CCOCC3)O
CACTVS 3.370O[CH](N[CH](C(c1ccccc1)c2ccccc2)C(O)=O)N3CCOCC3
Name:N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanine
ZINC: ZINC000098207736
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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