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BioLiP

PDB CCD ID: 55K
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N2 O5 S
InChI: InChI=1S/C20H22N2O5S/c1-2-22-15-8-9-16(13-6-5-7-14(17(13)15)18(22)23)28(26,27)21-12-20(19(24)25)10-3-4-11-20/h5-9,21H,2-4,10-12H2,1H3,(H,24,25)
InChIKey: QRVNUWSLHXSXMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C(=O)c2cccc3c2c1ccc3[S](=O)(=O)NCC4(CCCC4)C(O)=O
OpenEye OEToolkits 1.9.2CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4(CCCC4)C(=O)O
ACDLabs 12.01C1C(CCC1)(C(O)=O)CNS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O
Name:1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid
ChEMBL: CHEMBL3780462
ZINC: ZINC000263620949
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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