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BioLiP

PDB CCD ID: LD1
Number of entries in BioLiP: 1
Chemical formula: C18 H13 N5 O2 S
InChI: InChI=1S/C18H13N5O2S/c24-15-9-25-14-7-6-12(8-13(14)20-15)16-17(11-4-2-1-3-5-11)26-18-21-19-10-23(18)22-16/h1-8,10,17H,9H2,(H,20,24)/t17-/m0/s1
InChIKey: PAZOXNQSXSODTC-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)C2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5
CACTVS 3.370O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[CH]3c5ccccc5
ACDLabs 12.01O=C1Nc5c(OC1)ccc(C2=Nn4cnnc4SC2c3ccccc3)c5
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@H]2C(=Nn3cnnc3S2)c4ccc5c(c4)NC(=O)CO5
CACTVS 3.370O=C1COc2ccc(cc2N1)C3=Nn4cnnc4S[C@H]3c5ccccc5
Name:6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one
ZINC: ZINC000060292678
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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