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BioLiP

PDB CCD ID: D9P
Number of entries in BioLiP: 4
Chemical formula: C26 H26 N2 O2
InChI: InChI=1S/C26H26N2O2/c1-16-22(28-26(30)27-16)8-3-2-4-9-23(29)20-14-12-19-11-10-17-6-5-7-18-13-15-21(20)25(19)24(17)18/h5-7,10-16,22H,2-4,8-9H2,1H3,(H2,27,28,30)/t16-,22+/m0/s1
InChIKey: GEJQOLRONNVYHQ-KSFYIVLOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1NC(=O)N[CH]1CCCCCC(=O)c2ccc3ccc4cccc5ccc2c3c45
CACTVS 3.385C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)c2ccc3ccc4cccc5ccc2c3c45
OpenEye OEToolkits 2.0.4CC1C(NC(=O)N1)CCCCCC(=O)c2ccc3ccc4cccc5c4c3c2cc5
OpenEye OEToolkits 2.0.4C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)c2ccc3ccc4cccc5c4c3c2cc5
ACDLabs 12.01O=C(c1ccc4c2c1ccc3c2c(ccc3)cc4)CCCCCC5NC(NC5C)=O
Name:1-desthiobiotinylpyrene
ZINC: ZINC000584905528
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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