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BioLiP

PDB CCD ID: 0LS
Number of entries in BioLiP: 6
Chemical formula: C24 H25 Cl N2
InChI: InChI=1S/C24H25ClN2/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19/h1-14,20-21,26H,15-18H2/t20-,21+/m1/s1
InChIKey: FCWGSUKXROLTNW-RTWAWAEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC2CNCC2CN(c3ccccc3)c4ccc(cc4)Cl
CACTVS 3.370Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)c4ccccc4
ACDLabs 12.01Clc1ccc(cc1)N(c2ccccc2)CC3C(CNC3)Cc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H]2CNC[C@H]2CN(c3ccccc3)c4ccc(cc4)Cl
CACTVS 3.370Clc1ccc(cc1)N(C[CH]2CNC[CH]2Cc3ccccc3)c4ccccc4
Name:N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline
ChEMBL: CHEMBL2365206
ZINC: ZINC000035967279
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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