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BioLiP

PDB CCD ID: Q8W
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N6 O2
InChI: InChI=1S/C22H26N6O2/c1-2-18-16-19(3-1)30-15-12-26(8-9-27-10-13-29-14-11-27)7-5-23-21-4-6-28-22(25-21)20(18)17-24-28/h1-4,6,12,15-17H,5,7-11,13-14H2,(H,23,25)/b15-12+
InChIKey: BNIVJTOABGYPDF-NTCAYCPXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CN(CCN2CCOCC2)C=COc3cccc(c3)c4cnn5C=CC(=Nc45)N1
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)O/C=C/N(CCNc3ccn4c(c2cn4)n3)CCN5CCOCC5
CACTVS 3.385C1CN(CCN2CCOCC2)/C=C/Oc3cccc(c3)c4cnn5C=CC(=Nc45)N1
OpenEye OEToolkits 2.0.7c1cc-2cc(c1)OC=CN(CCNc3ccn4c(c2cn4)n3)CCN5CCOCC5
Name:10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
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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