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BioLiP

PDB CCD ID: ETL
Number of entries in BioLiP: 1
Chemical formula: C23 H24 Cl N5 O2
InChI: InChI=1S/C23H24ClN5O2/c24-16-7-5-15(6-8-16)23(11-1-2-12-23)22(31)29-13-3-4-19(29)21(30)27-20-10-9-17-18(26-20)14-25-28-17/h5-10,14,19H,1-4,11-13H2,(H,25,28)(H,26,27,30)/t19-/m1/s1
InChIKey: IDPXNSVWJPGGFG-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC1C(=O)Nc1ccc2[NH]ncc2n1
CACTVS 3.385Clc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4ccc5[nH]ncc5n4
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4ccc5c(n4)cn[nH]5)Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CCCC2)C(=O)N3CCCC3C(=O)Nc4ccc5c(n4)cn[nH]5)Cl
CACTVS 3.385Clc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4ccc5[nH]ncc5n4
Name:1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide
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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