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BioLiP

PDB CCD ID: 974
Number of entries in BioLiP: 1
Chemical formula: C28 H27 F2 N6 O5
InChI: InChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1
InChIKey: PSJQZXADHMZXED-QGZVFWFLSA-O
SMILES:
SoftwareSMILES
CACTVS 3.341Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2
ACDLabs 10.04Fc4c(c(F)c(Oc1cc(C(=[N@H])N)ccc1O)[nH+]c4Oc3cc(c2nccn2C)ccc3)N5CC(C(=O)O)CCC5
OpenEye OEToolkits 1.5.0Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCCC(C5)C(=O)O)F
CACTVS 3.341Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[CH](C5)C(O)=O)c3F)c2
OpenEye OEToolkits 1.5.0Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCC[C@H](C5)C(=O)O)F
Name:1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID;
ZK-806974
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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