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BioLiP

PDB CCD ID: A1H4Q
Number of entries in BioLiP: 2
Chemical formula: C18 H19 Cl N4 O2 S
InChI: InChI=1S/C18H19ClN4O2S/c1-22-11-16(19)15-3-2-4-17(18(15)22)21-26(24,25)23-9-13-6-5-12(8-20)7-14(13)10-23/h2-7,11,21H,8-10,20H2,1H3
InChIKey: SYYJMVYSNRQKME-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c2c1c(ccc2)NS(=O)(=O)N3Cc4ccc(cc4C3)CN)Cl
CACTVS 3.385Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12
Name:5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide
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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