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BioLiP

PDB CCD ID: A7Y
Number of entries in BioLiP: 2
Chemical formula: C29 H28 Cl N3 O2
InChI: InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1
InChIKey: UPCGOPZWVBKZPL-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc(ccc3)OC)c4)=O)cc5)Cl
OpenEye OEToolkits 2.0.6CN(C1CCN(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)OC
CACTVS 3.385COc1cccc(c1)c2cc(C(=O)N(C)[CH]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2
OpenEye OEToolkits 2.0.6CN([C@@H]1CCN(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)OC
CACTVS 3.385COc1cccc(c1)c2cc(C(=O)N(C)[C@@H]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2
Name:N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
ChEMBL: CHEMBL4083340
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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