SEQ2FUN

BioLiP

PDB CCD ID: A1BUJ
Number of entries in BioLiP: 1
Chemical formula: C26 H18 Br N3 O6
InChI: InChI=1S/C26H18BrN3O6/c1-28-21-19(24(31)29(2)26(28)34)20(13-6-4-3-5-7-13)30-15-12-14(25(32)33)8-9-16(15)36-23(22(21)30)17-10-11-18(27)35-17/h3-12,23H,1-2H3,(H,32,33)/t23-/m0/s1
InChIKey: GNHIGSRGYXEQEP-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2c3[CH](Oc4ccc(cc4n3c(c5ccccc5)c2C1=O)C(O)=O)c6oc(Br)cc6
CACTVS 3.385CN1C(=O)N(C)c2c3[C@@H](Oc4ccc(cc4n3c(c5ccccc5)c2C1=O)C(O)=O)c6oc(Br)cc6
OpenEye OEToolkits 3.1.0.0CN1c2c(c(n-3c2C(Oc4c3cc(cc4)C(=O)O)c5ccc(o5)Br)c6ccccc6)C(=O)N(C1=O)C
OpenEye OEToolkits 3.1.0.0CN1c2c(c(n-3c2[C@@H](Oc4c3cc(cc4)C(=O)O)c5ccc(o5)Br)c6ccccc6)C(=O)N(C1=O)C
ACDLabs 14.52Brc1ccc(o1)C1Oc2ccc(cc2n2c(c3ccccc3)c3C(=O)N(C)C(=O)N(C)c3c12)C(=O)O
Name:(6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid
ChEMBL: CHEMBL2386372
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).