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BioLiP Library

PDB CCD ID: 6YJ
Number of entries in BioLiP: 0
Chemical formula: C12 H18 N2 O2
InChI: InChI=1S/C12H18N2O2/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-5,8,11H,6-7,13-14H2,1H3,(H,15,16)/t8-,11+/m0/s1
InChIKey: JPGXUEFAQWNCEO-GZMMTYOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@@H](C[C@H](Cc1ccc(cc1)N)N)C(=O)O
OpenEye OEToolkits 2.0.5CC(CC(Cc1ccc(cc1)N)N)C(=O)O
CACTVS 3.385C[CH](C[CH](N)Cc1ccc(N)cc1)C(O)=O
CACTVS 3.385C[C@@H](C[C@@H](N)Cc1ccc(N)cc1)C(O)=O
Name:(2~{S},4~{R})-5-(4-aminophenyl)-4-azanyl-2-methyl-pentanoic acid
ZINC: ZINC000222139957
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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