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BioLiP Library

PDB CCD ID: DBQ
Number of entries in BioLiP: 5
Chemical formula: C11 H11 N5 O2
InChI: InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-
InChIKey: JYRJOQGKGMHTOO-VURMDHGXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2=O
CACTVS 3.341NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc23
CACTVS 3.341NC1=NC(C(=O)N1)=C2CCNC(=O)c3[nH]ccc23
ACDLabs 10.04O=C1C(\N=C(N)N1)=C3\c2ccnc2C(=O)NCC3
OpenEye OEToolkits 1.5.0c1c[nH]c2c1C(=C3C(=O)NC(=N3)N)CCNC2=O
Name:DEBROMOHYMENIALDISINE
ChEMBL: CHEMBL255465
DrugBank: DB04367
ZINC: ZINC000017836932
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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