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BioLiP

PDB CCD ID: V1C
Number of entries in BioLiP: 0
Chemical formula: C16 H21 N3 O2
InChI: InChI=1S/C16H21N3O2/c1-11(2)9-19-10-14(8-18-19)13-5-3-12(4-6-13)7-15(17)16(20)21/h3-6,8,10-11,15H,7,9,17H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKey: DJUGBYILAINPAZ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Cn1cc(cn1)c2ccc(cc2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7CC(C)Cn1cc(cn1)c2ccc(cc2)CC(C(=O)O)N
CACTVS 3.385CC(C)Cn1cc(cn1)c2ccc(C[C@H](N)C(O)=O)cc2
CACTVS 3.385CC(C)Cn1cc(cn1)c2ccc(C[CH](N)C(O)=O)cc2
Name:(2S)-2-azanyl-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
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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