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BioLiP

PDB CCD ID: Q8K
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N6 O2
InChI: InChI=1S/C22H24N6O2/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28/h1-3,6,8,10-11,14-15,18,29H,4-5,7,9,12-13H2,(H,23,30)/b11-10+
InChIKey: KDPZCAWIEDVXCS-ZHACJKMWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCN(C=CN(c3ccn4c(c2cn4)n3)CCO)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)C(=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5CC5
CACTVS 3.385OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5
Name:11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
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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