SEQ2FUN

BioLiP

PDB CCD ID: CCA
Number of entries in BioLiP: 0
Chemical formula: C17 H22 N O4
InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m1/s1
InChIKey: ZPUCINDJVBIVPJ-BARDWOONSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[NH+]1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
OpenEye OEToolkits 1.5.0C[N@@H+]1[C@@H]2CC[C@H]1[C@@H]([C@@H](C2)OC(=O)c3ccccc3)C(=O)OC
ACDLabs 10.04O=C(OC)C3C1[NH+](C)C(CC1)CC3OC(=O)c2ccccc2
CACTVS 3.341COC(=O)[C@@H]1[C@@H](C[C@H]2CC[C@@H]1[NH+]2C)OC(=O)c3ccccc3
CACTVS 3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1[NH+]2C)OC(=O)c3ccccc3
Name:2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARBOXYLIC ACID METHYL ESTER;
COCAINE
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).