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BioLiP

PDB CCD ID: PTO
Number of entries in BioLiP: 2
Chemical formula: C8 H15 N O
InChI: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-
InChIKey: CYHOMWAPJJPNMW-RNLVFQAGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1[C@H]2CC[C@@H]1CC(O)C2
ACDLabs 10.04OC2CC1N(C)C(CC1)C2
CACTVS 3.341CN1[CH]2CC[CH]1CC(O)C2
OpenEye OEToolkits 1.5.0CN1[C@H]2CC[C@@H]1CC(C2)O
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(C2)O
Name:PSEUDOTROPINE
ChEMBL: CHEMBL1235490
DrugBank: DB04026
ZINC: ZINC000100019971
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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