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BioLiP

PDB CCD ID: 2J8
Number of entries in BioLiP: 8
Chemical formula: C24 H30 N6 O3 Se3
InChI: InChI=1S/C24H30N6O3Se3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m0/s1
InChIKey: FWRNUSMIPQTUHH-BZSNNMDCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C
ACDLabs 12.01O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C
CACTVS 3.385CC(C)[C@@H]1NC(=O)c2c[se]c(n2)[C@@H](NC(=O)c3c[se]c(n3)[C@@H](NC(=O)c4c[se]c1n4)C(C)C)C(C)C
CACTVS 3.385CC(C)[CH]1NC(=O)c2c[se]c(n2)[CH](NC(=O)c3c[se]c(n3)[CH](NC(=O)c4c[se]c1n4)C(C)C)C(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@H]1c2nc(c[se]2)C(=O)N[C@H](c3nc(c[se]3)C(=O)N[C@H](c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C
Name:(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione;
cyclic-tris-(S)-valineselenazole;
QZ59-SSS
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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