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BioLiP Library

PDB CCD ID: DKS
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl F2 N3 O3
InChI: InChI=1S/C22H22ClF2N3O3/c23-16-4-2-1-3-14(16)20(31-12-11-28-9-6-22(24,25)7-10-28)18-13-17-19(27-18)15(21(29)30)5-8-26-17/h1-5,8,13,20,27H,6-7,9-12H2,(H,29,30)/t20-/m0/s1
InChIKey: QCUMGQXPGZQHID-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN3CCC(F)(F)CC3)c4ccccc4Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCC(CC4)(F)F)Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCC(CC4)(F)F)Cl
ACDLabs 12.01c4ccc(Cl)c(C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCC(F)(CC3)F)c4
CACTVS 3.385OC(=O)c1ccnc2cc([nH]c12)[CH](OCCN3CCC(F)(F)CC3)c4ccccc4Cl
Name:2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
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)(download the PDF file).
  • 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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