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BioLiP

PDB CCD ID: LQD
Number of entries in BioLiP: 3
Chemical formula: C23 H29 N3 O
InChI: InChI=1S/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/m1/s1
InChIKey: CXQQECCQTKSQKN-IRLDBZIGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1CN2C[C@@H]([C@H](C2)c3cn(C)c4ccccc34)N(C)C
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)[C@H]3CN(C[C@@H]3N(C)C)Cc4ccccc4OC
OpenEye OEToolkits 2.0.6Cn1cc(c2c1cccc2)C3CN(CC3N(C)C)Cc4ccccc4OC
CACTVS 3.385COc1ccccc1CN2C[CH]([CH](C2)c3cn(C)c4ccccc34)N(C)C
Name:(3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
ChEMBL: CHEMBL4074159
ZINC: ZINC000584905614
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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