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BioLiP

PDB CCD ID: 3IG
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N6 O3
InChI: InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
InChIKey: GBXSOZDYCSBLQX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCNC(=O)C
ACDLabs 10.04O=C(NCCN1c3c(OC(C1=O)(C)C)ccc(c2c(nc(nc2N)N)CC)c3)C
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCNC(C)=O)c3c2
Name:N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE
ChEMBL: CHEMBL240355
DrugBank: DB07059
ZINC: ZINC000014966323
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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