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BioLiP

PDB CCD ID: 5MA
Number of entries in BioLiP: 2
Chemical formula: C20 H14 Cl3 N7 O
InChI: InChI=1S/C20H14Cl3N7O/c21-11-6-10(8-24)17(23)16(7-11)31-19-13(22)3-4-15-18(19)27-29-30(15)9-14-12-2-1-5-25-20(12)28-26-14/h1-7H,8-9,24H2,(H,25,26,28)
InChIKey: CUYHWBGVPXGMKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCc1cc(Cl)cc(Oc2c(Cl)ccc3n(Cc4[nH]nc5ncccc45)nnc23)c1Cl
ACDLabs 12.01Clc5cc(Oc4c(Cl)ccc1c4nnn1Cc2c3cccnc3nn2)c(Cl)c(c5)CN
OpenEye OEToolkits 1.7.2c1cc2c([nH]nc2nc1)Cn3c4ccc(c(c4nn3)Oc5cc(cc(c5Cl)CN)Cl)Cl
Name:1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine
ChEMBL: CHEMBL1939501
ZINC: ZINC000073240563
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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