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BioLiP

PDB CCD ID: 109
Number of entries in BioLiP: 3
Chemical formula: C11 H15 N3 O3
InChI: InChI=1S/C11H15N3O3/c1-6(11(16)17)14-5-8-3-2-7(10(12)13)4-9(8)15/h2-4,6,14-15H,5H2,1H3,(H3,12,13)(H,16,17)/t6-/m0/s1
InChIKey: DQRWCBYLVLYBIF-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H](NCc1ccc(cc1O)C(N)=N)C(O)=O
ACDLabs 10.04O=C(O)C(NCc1ccc(cc1O)C(=[N@H])N)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)NCc1ccc(cc1O)C(=N)N
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NCc1ccc(cc1O)C(=N)N
CACTVS 3.341C[CH](NCc1ccc(cc1O)C(N)=N)C(O)=O
Name:2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID
ZINC: ZINC000006467842
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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