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BioLiP

PDB CCD ID: 1N4
Number of entries in BioLiP: 2
Chemical formula: C8 H13 N3 O3
InChI: InChI=1S/C8H13N3O3/c1-2-3-5-4-10-11(14)7(5)6(9)8(12)13/h4,6,14H,2-3,9H2,1H3,(H,12,13)/t6-/m1/s1
InChIKey: SSPXLOGHCJIQFQ-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(c1c(cnn1O)CCC)N
OpenEye OEToolkits 1.7.6CCCc1cnn(c1C(C(=O)O)N)O
CACTVS 3.370CCCc1cnn(O)c1[CH](N)C(O)=O
CACTVS 3.370CCCc1cnn(O)c1[C@@H](N)C(O)=O
OpenEye OEToolkits 1.7.6CCCc1cnn(c1[C@H](C(=O)O)N)O
Name:(2R)-amino(1-hydroxy-4-propyl-1H-pyrazol-5-yl)ethanoic acid
ChEMBL: CHEMBL444979
ZINC: ZINC000040829533
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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