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BioLiP

PDB CCD ID: S2D
Number of entries in BioLiP: 2
Chemical formula: C10 H11 N O3
InChI: InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKey: UAQVHNZEONHPQG-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(=O)O)NC(=O)c1ccccc1
OpenEye OEToolkits 1.7.0C[C@H](C(=O)O)NC(=O)c1ccccc1
ACDLabs 12.01O=C(NC(C(=O)O)C)c1ccccc1
CACTVS 3.370C[CH](NC(=O)c1ccccc1)C(O)=O
CACTVS 3.370C[C@@H](NC(=O)c1ccccc1)C(O)=O
Name:N-BENZOYL-D-ALANINE
ChEMBL: CHEMBL55771
DrugBank: DB08508
ZINC: ZINC000082068115
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)(download the PDF file).
  • 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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