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BioLiP Library

PDB CCD ID: 6I1
Number of entries in BioLiP: 1
Chemical formula: C35 H26 N2 O7
InChI: InChI=1S/C35H26N2O7/c1-18-22(33(41)32-25(38)7-4-8-26(32)39)14-15-24-29(18)34(42)37(35(43)36(24)2)17-28(40)44-27-16-12-21-10-9-19-5-3-6-20-11-13-23(27)31(21)30(19)20/h3,5-6,9-16,38H,4,7-8,17H2,1-2H3
InChIKey: SFJMSYJSOPJDJE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC(=O)Oc3ccc4ccc5cccc6c5c4c3cc6)C(=O)C7=C(CCCC7=O)O
CACTVS 3.385CN1C(=O)N(CC(=O)Oc2ccc3ccc4cccc5ccc2c3c45)C(=O)c6c(C)c(ccc16)C(=O)C7=C(O)CCCC7=O
Name:pyren-1-yl 2-[1,5-dimethyl-2,4-bis(oxidanylidene)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazolin-3-yl]ethanoate
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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