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BioLiP Library

PDB CCD ID: E4W
Number of entries in BioLiP: 1
Chemical formula: C35 H34 Cl N5 O3 S2
InChI: InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
InChIKey: KBQCEQAXHPIRTF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c-2c(nn1C)CSCc3cc(n(n3)C)CSc4cc5ccccc5c(c4)OCCCc6c7ccc(c2c7n(c6C(=O)O)C)Cl
CACTVS 3.385Cn1nc2CSCc3cc(CSc4cc(OCCCc5c6ccc(Cl)c(c6n(C)c5C(O)=O)c2c1C)c7ccccc7c4)n(C)n3
Name:AZD5991
ChEMBL: CHEMBL4297482
DrugBank: DB14792
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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