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BioLiP

PDB CCD ID: RKE
Number of entries in BioLiP: 10
Chemical formula: C13 H16 Cl N O
InChI: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1
InChIKey: YQEZLKZALYSWHR-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CNC1(CCCCC1=O)c2ccccc2Cl
CACTVS 3.370CN[C]1(CCCCC1=O)c2ccccc2Cl
ACDLabs 12.01Clc1c(cccc1)C2(NC)C(=O)CCCC2
CACTVS 3.370
OpenEye OEToolkits 1.7.2		CN[C@]1(CCCCC1=O)c2ccccc2Cl
Name:(R)-ketamine;
(2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexanone
ChEMBL: CHEMBL467505
ZINC: ZINC000036294079
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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