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BioLiP

PDB CCD ID: AQD
Number of entries in BioLiP: 2
Chemical formula: C21 H26 Cl N3 O2
InChI: InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
InChIKey: KRVOJOCLBAAKSJ-RDTXWAMCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1c(cc(c(c1)NC)Cl)C(=O)NC2CCN(C2C)Cc3ccccc3
CACTVS 3.385CNc1cc(OC)c(cc1Cl)C(=O)N[CH]2CCN(Cc3ccccc3)[CH]2C
OpenEye OEToolkits 2.0.6C[C@@H]1[C@@H](CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl
CACTVS 3.385CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C
OpenEye OEToolkits 2.0.6CC1C(CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl
Name:Nemonapride;
N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
ZINC: ZINC000000538069
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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