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BioLiP

PDB CCD ID: 29Z
Number of entries in BioLiP: 3
Chemical formula: C25 H24 N4 O S
InChI: InChI=1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1
InChIKey: PGABPPHMLFSKKA-RTWAWAEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5cccnc5
ACDLabs 12.01O=C(Nc1nc2ccc(cc2s1)c3cccnc3)C5CC5c4ccc(cc4)CN(C)C
CACTVS 3.385CN(C)Cc1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c5cccnc5
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s3)c5cccnc5
OpenEye OEToolkits 1.7.6CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5cccnc5
Name:(1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
ChEMBL: CHEMBL3086534
ZINC: ZINC000095921411
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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