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BioLiP

PDB CCD ID: DLJ
Number of entries in BioLiP: 1
Chemical formula: C22 H24 Cl N3 O3
InChI: InChI=1S/C22H24ClN3O3/c1-26-11-4-5-14(26)9-12-29-21(15-6-2-3-7-17(15)23)19-13-18-20(25-19)16(22(27)28)8-10-24-18/h2-3,6-8,10,13-14,21,25H,4-5,9,11-12H2,1H3,(H,27,28)/t14-,21+/m1/s1
InChIKey: FLCRYTPTFPDXRU-SZNDQCEHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)CC4CCCN4C
CACTVS 3.385CN1CCC[CH]1CCO[CH](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
CACTVS 3.385CN1CCC[C@@H]1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
OpenEye OEToolkits 2.0.6CN1CCC[C@@H]1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
Name:2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-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).
  • 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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