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BioLiP

PDB CCD ID: XUC
Number of entries in BioLiP: 2
Chemical formula: C21 H26 Cl N3
InChI: InChI=1S/C21H26ClN3/c22-18-8-6-17(7-9-18)16-20-4-3-13-25(20)19-10-14-24(15-11-19)21-5-1-2-12-23-21/h1-2,5-9,12,19-20H,3-4,10-11,13-16H2/t20-/m1/s1
InChIKey: XCVVDQHGTQAUAD-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CCC(CC2)N3CCC[C@@H]3Cc4ccc(cc4)Cl
CACTVS 3.385Clc1ccc(C[C@H]2CCCN2C3CCN(CC3)c4ccccn4)cc1
OpenEye OEToolkits 2.0.7c1ccnc(c1)N2CCC(CC2)N3CCCC3Cc4ccc(cc4)Cl
CACTVS 3.385Clc1ccc(C[CH]2CCCN2C3CCN(CC3)c4ccccn4)cc1
Name:2-[4-[(2~{R})-2-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]piperidin-1-yl]pyridine
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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