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BioLiP

PDB CCD ID: WKJ
Number of entries in BioLiP: 1
Chemical formula: C11 H14 Cl N O
InChI: InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)7-13-6-5-11(14)8-13/h1-4,11,14H,5-8H2/t11-/m1/s1
InChIKey: NVBPYTSZAGPUJC-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CC[C@H](C2)O)Cl
CACTVS 3.385O[CH]1CCN(C1)Cc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2CCC(C2)O)Cl
CACTVS 3.385O[C@@H]1CCN(C1)Cc2ccc(Cl)cc2
ACDLabs 12.01c2(ccc(CN1CCC(C1)O)cc2)Cl
Name:(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-ol
ZINC: ZINC000000212917

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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