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BioLiP

PDB CCD ID: DGV
Number of entries in BioLiP: 2
Chemical formula: C26 H33 Cl2 N3 O
InChI: InChI=1S/C26H33Cl2N3O/c27-22-9-4-10-23(28)25(22)21-12-17-30(18-13-21)15-6-14-29-26(32)24-11-5-16-31(24)19-20-7-2-1-3-8-20/h1-4,7-10,21,24H,5-6,11-19H2,(H,29,32)/t24-/m1/s1
InChIKey: UWHDLFOAIARROU-XMMPIXPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(Cl)c1[CH]2CCN(CCCNC(=O)[CH]3CCCN3Cc4ccccc4)CC2
ACDLabs 12.01Clc1cccc(Cl)c1C2CCN(CC2)CCCNC(=O)C3CCCN3Cc4ccccc4
CACTVS 3.385Clc1cccc(Cl)c1[C@@H]2CCN(CCCNC(=O)[C@H]3CCCN3Cc4ccccc4)CC2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC[C@@H]2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl
Name:1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide
ChEMBL: CHEMBL1783826
ZINC: ZINC000071294412
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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