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BioLiP

PDB CCD ID: 7CS
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O2
InChI: InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12+
InChIKey: WQGFCATXRXQKNB-GDNZZTSVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4ncccc34
ACDLabs 10.04O=C(OC2CC1N(C)C(CC1)C2)c4c3cccnc3nc4
OpenEye OEToolkits 1.5.0CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3c[nH]c4c3cccn4
CACTVS 3.341CN1[CH]2CC[CH]1CC(C2)OC(=O)c3c[nH]c4ncccc34
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(C2)OC(=O)c3c[nH]c4c3cccn4
Name:(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE
DrugBank: DB07243
ZINC: ZINC000100035308
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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