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BioLiP

PDB CCD ID: F3R
Number of entries in BioLiP: 12
Chemical formula: C12 H20 N6 O2
InChI: InChI=1S/C12H20N6O2/c1-8(11(20)14-12-15-17-18-16-12)13-10(19)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,13,19)(H2,14,15,16,17,18,20)/t8-/m0/s1
InChIKey: BNGVCLIJCHQJSI-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(=O)CC1CCCCC1)C(=O)Nc2[nH]nnn2
OpenEye OEToolkits 2.0.7CC(C(=O)Nc1[nH]nnn1)NC(=O)CC2CCCCC2
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)Nc1[nH]nnn1)NC(=O)CC2CCCCC2
CACTVS 3.385C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc2[nH]nnn2
ACDLabs 12.01O=C(Nc1nnn[NH]1)C(C)NC(=O)CC1CCCCC1
Name:N~2~-(cyclohexylacetyl)-N-1H-tetrazol-5-yl-L-alaninamide
ZINC: ZINC000071796054
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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