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BioLiP

PDB CCD ID: JT8
Number of entries in BioLiP: 1
Chemical formula: C33 H48 N4 O4
InChI: InChI=1S/C33H48N4O4/c38-30-25-32(40)37-29(24-27-19-14-16-21-34-27)33(41)35-22-15-9-7-5-3-1-2-4-6-8-13-20-31(39)36-28(30)23-26-17-11-10-12-18-26/h10-12,14,16-19,21,28-30,38H,1-9,13,15,20,22-25H2,(H,35,41)(H,36,39)(H,37,40)/t28-,29-,30-/m0/s1
InChIKey: XVVTWLRLITWYAF-DTXPUJKBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2C(CC(=O)NC(C(=O)NCCCCCCCCCCCCCC(=O)N2)Cc3ccccn3)O
CACTVS 3.385O[CH]1CC(=O)N[CH](Cc2ccccn2)C(=O)NCCCCCCCCCCCCCC(=O)N[CH]1Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@H]2[C@H](CC(=O)N[C@H](C(=O)NCCCCCCCCCCCCCC(=O)N2)Cc3ccccn3)O
CACTVS 3.385O[C@H]1CC(=O)N[C@@H](Cc2ccccn2)C(=O)NCCCCCCCCCCCCCC(=O)N[C@H]1Cc3ccccc3
Name:(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione
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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