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BioLiP

PDB CCD ID: 8W2
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl2 N5 O
InChI: InChI=1S/C20H19Cl2N5O/c21-12-8-16(22)15-10-13(25-18(15)9-12)11-23-6-3-7-24-20-26-17-5-2-1-4-14(17)19(28)27-20/h1-2,4-5,8-10,23,25H,3,6-7,11H2,(H2,24,26,27,28)
InChIKey: NMEFYZKHRBDWLZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)NC(=N2)NCCCNCc3cc4c([nH]3)cc(cc4Cl)Cl
CACTVS 3.385Clc1cc(Cl)c2cc(CNCCCNC3=Nc4ccccc4C(=O)N3)[nH]c2c1
Name:2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]propylamino]-3~{H}-quinazolin-4-one
ChEMBL: CHEMBL533514
ZINC: ZINC000004830980
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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