Structural Complex
Chemical ID: PRD_001233
IUPAC Name: cyclic-tris-phenylselenazole
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C36 H30 N6 O3 Se3
Molecular weight: 831.542
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 (4R,11R,18S)-4,11,18-tribenzyl-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
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C3NC(c1[se]cc(n1)C(=O)NC(c5nc(C(=O)NC(c2[se]cc3n2)Cc4ccccc4)c[se]5)Cc6ccccc6)Cc7ccccc7
InChI InChI 1.03 InChI=1S/C36H30N6O3Se3/c43-31-28-20-47-35(41-28)26(17-23-12-6-2-7-13-23)39-33(45)30-21-48-36(42-30)27(18-24-14-8-3-9-15-24)38-32(44)29-19-46-34(40-29)25(37-31)16-22-10-4-1-5-11-22/h1-15,19-21,25-27H,16-18H2,(H,37,43)(H,38,44)(H,39,45)
InChIKey InChI 1.03 XSSCGBVAFIDWJW-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1N[C@@H](Cc2ccccc2)c3[se]cc(n3)C(=O)N[C@@H](Cc4ccccc4)c5[se]cc(n5)C(=O)N[C@@H](Cc6ccccc6)c7[se]cc1n7
SMILES CACTVS 3.385 O=C1N[CH](Cc2ccccc2)c3[se]cc(n3)C(=O)N[CH](Cc4ccccc4)c5[se]cc(n5)C(=O)N[CH](Cc6ccccc6)c7[se]cc1n7
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@H]2c3nc(c[se]3)C(=O)N[C@H](c4nc(c[se]4)C(=O)N[C@H](c5nc(c[se]5)C(=O)N2)Cc6ccccc6)Cc7ccccc7
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC2c3nc(c[se]3)C(=O)NC(c4nc(c[se]4)C(=O)NC(c5nc(c[se]5)C(=O)N2)Cc6ccccc6)Cc7ccccc7
Chemical Database Mapping
Database Reference ID
PubChem 139592418
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