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BioLiP

PDB CCD ID: J54
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N2 O4
InChI: InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1
InChIKey: KGFDIRSBGRVEFZ-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)NC[C@H](C(=O)O)O
CACTVS 3.341O[CH](CNC(=O)NCc1ccccc1)C(O)=O
CACTVS 3.341O[C@H](CNC(=O)NCc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(O)CNC(=O)NCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)NCC(C(=O)O)O
Name:(2R)-3-{[(BENZYLAMINO)CARBONYL]AMINO}-2-HYDROXYPROPANOIC ACID
DrugBank: DB08007
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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