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BioLiP

PDB CCD ID: A6K
Number of entries in BioLiP: 1
Chemical formula: C21 H24 Cl2 N2 O2
InChI: InChI=1S/C21H24Cl2N2O2/c22-17-5-1-14(2-6-17)9-19(24)10-21(27)25-11-16(13-26)20(12-25)15-3-7-18(23)8-4-15/h1-8,16,19-20,26H,9-13,24H2/t16-,19-,20-/m1/s1
InChIKey: ZFSKJGRASNTEBX-NSISKUIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(cc3)Cl)CO)N)Cl
CACTVS 3.385N[C@@H](CC(=O)N1C[C@H](CO)[C@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)N)Cl
CACTVS 3.385N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
ACDLabs 12.01O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)cc3
Name:(3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
ChEMBL: CHEMBL3344387
ZINC: ZINC000098208633
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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