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BioLiP Library

PDB CCD ID: 92W
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N4 O3 S
InChI: InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1
InChIKey: CMKMGFAUKPAOMG-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCN(CC3C)C(=O)CN
ACDLabs 12.01O=S(=O)(c1cccc2cncc(C)c21)N1CCCN(CC1C)C(=O)CN
CACTVS 3.385C[C@H]1CN(CCCN1[S](=O)(=O)c2cccc3cncc(C)c23)C(=O)CN
CACTVS 3.385C[CH]1CN(CCCN1[S](=O)(=O)c2cccc3cncc(C)c23)C(=O)CN
OpenEye OEToolkits 2.0.7Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCN(C[C@@H]3C)C(=O)CN
Name:2-amino-1-[(3S)-3-methyl-4-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]ethan-1-one
ChEMBL: CHEMBL3348907
ZINC: ZINC000016052817
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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