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BioLiP

PDB CCD ID: BG0
Number of entries in BioLiP: 4
Chemical formula: C18 H17 Br N4 O3
InChI: InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1
InChIKey: JXONINOYTKKXQQ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)Br)C2c3ccc(c(c3OC(=C2C#N)N)N)N
CACTVS 3.385COc1cc(cc(Br)c1OC)[CH]2c3ccc(N)c(N)c3OC(=C2C#N)N
CACTVS 3.385COc1cc(cc(Br)c1OC)[C@@H]2c3ccc(N)c(N)c3OC(=C2C#N)N
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)Br)[C@@H]2c3ccc(c(c3OC(=C2C#N)N)N)N
Name:(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile
ChEMBL: CHEMBL2103852
DrugBank: DB12925
ZINC: ZINC000038153934
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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