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BioLiP

PDB CCD ID: OSX
Number of entries in BioLiP: 1
Chemical formula: C24 H20 Cl F N8 O S
InChI: InChI=1S/C24H20ClFN8OS/c1-14-24(36-13-27-14)17-9-29-32(10-17)21(8-15-2-3-15)19-6-4-16(11-34(19)35)22-20(33-12-28-30-31-33)7-5-18(25)23(22)26/h4-7,9-13,15,21H,2-3,8H2,1H3/t21-/m1/s1
InChIKey: LVFYRSDTZFJORD-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
CACTVS 3.385Cc1ncsc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
ACDLabs 12.01Cc1ncsc1c1cnn(c1)C(CC1CC1)c1ccc(c[n+]1[O-])c1c(F)c(Cl)ccc1n1cnnn1
CACTVS 3.385Cc1ncsc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6
Name:5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole
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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