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BioLiP

PDB CCD ID: VJG
Number of entries in BioLiP: 8
Chemical formula: C15 H16 N4 O3
InChI: InChI=1S/C15H16N4O3/c20-13(21)8-11-2-1-3-12(11)14(22)9-4-6-10(7-5-9)15-16-18-19-17-15/h4-7,11-12H,1-3,8H2,(H,20,21)(H,16,17,18,19)/t11-,12+/m0/s1
InChIKey: IOEUDWHXQXYIDQ-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ccc(cc1)c2nnnn2)C(C3CCCC3CC(O)=O)=O
CACTVS 3.385OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[nH]nnn3
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]nnn2)C(=O)[C@@H]3CCC[C@H]3CC(=O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1c2[nH]nnn2)C(=O)C3CCCC3CC(=O)O
CACTVS 3.385OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)c3[nH]nnn3
Name:{(1S,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}acetic 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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