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BioLiP

PDB CCD ID: 6LF
Number of entries in BioLiP: 3
Chemical formula: C21 H19 Cl2 N5 O2
InChI: InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)C=Cc4cnn(c4)CCO
CACTVS 3.385C[CH](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl
OpenEye OEToolkits 2.0.6C[C@H](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)/C=C/c4cnn(c4)CCO
CACTVS 3.385C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl
Name:2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;
LY2874455
ChEMBL: CHEMBL3828009
DrugBank: DB13022
ZINC: ZINC000073069242
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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