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BioLiP

PDB CCD ID: V59
Number of entries in BioLiP: 4
Chemical formula: C24 H23 N7 O2 S
InChI: InChI=1S/C24H23N7O2S/c32-22(15-17-6-4-9-20(14-17)33-19-7-2-1-3-8-19)27-24-30-29-23(34-24)26-18-11-13-31(16-18)21-10-5-12-25-28-21/h1-10,12,14,18H,11,13,15-16H2,(H,26,29)(H,27,30,32)/t18-/m1/s1
InChIKey: JOKJBMFEUFULOX-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)CC(=O)Nc3nnc(s3)NC4CCN(C4)c5cccnn5
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)CC(=O)Nc3nnc(s3)N[C@@H]4CCN(C4)c5cccnn5
CACTVS 3.385O=C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[CH]4CCN(C4)c5cccnn5)nn3
CACTVS 3.385O=C(Cc1cccc(Oc2ccccc2)c1)Nc3sc(N[C@@H]4CCN(C4)c5cccnn5)nn3
Name:2-(3-phenoxyphenyl)-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
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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