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BioLiP Library

PDB CCD ID: ORF
Number of entries in BioLiP: 1
Chemical formula: C25 H18 Cl2 F2 N8 O
InChI: InChI=1S/C25H18Cl2F2N8O/c26-17-4-6-21(36-13-31-33-34-36)24(25(17)29)15-3-5-20(37(38)12-15)22(7-14-1-2-14)35-11-16(8-32-35)23-18(27)9-30-10-19(23)28/h3-6,8-14,22H,1-2,7H2/t22-/m1/s1
InChIKey: HHZXBCQTDGQCBH-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])[C@@H](CC4CC4)n5cc(cn5)c6c(cncc6Cl)F
OpenEye OEToolkits 2.0.7c1cc([n+](cc1c2c(ccc(c2F)Cl)n3cnnn3)[O-])C(CC4CC4)n5cc(cn5)c6c(cncc6Cl)F
CACTVS 3.385[O-][n+]1cc(ccc1[C@@H](CC2CC2)n3cc(cn3)c4c(F)cncc4Cl)c5c(F)c(Cl)ccc5n6cnnn6
CACTVS 3.385[O-][n+]1cc(ccc1[CH](CC2CC2)n3cc(cn3)c4c(F)cncc4Cl)c5c(F)c(Cl)ccc5n6cnnn6
ACDLabs 12.01Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1c(F)cncc1Cl
Name:3-chloranyl-4-[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]-5-fluoranyl-pyridine
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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