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BioLiP

PDB CCD ID: I5Y
Number of entries in BioLiP: 3
Chemical formula: C43 H52 N8 O6 S
InChI: InChI=1S/C43H52N8O6S/c44-29-33-8-10-34(11-9-33)30-45-42(54)38-27-31-12-16-36(17-13-31)47-41(53)20-22-51-25-23-50(24-26-51)21-4-7-40(52)46-35-18-14-32(15-19-35)28-39(43(55)48-38)49-58(56,57)37-5-2-1-3-6-37/h1-3,5-6,8-19,38-39,49H,4,7,20-30,44H2,(H,45,54)(H,46,52)(H,47,53)(H,48,55)/t38-,39+/m0/s1
InChIKey: IXYFBSOJHOQEEZ-ZESVVUHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CCCN4CCN(CCC(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc6)CN)CC4
CACTVS 3.385NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CCCC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)CC4)cc3)cc1
CACTVS 3.385NCc1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CCCC(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)CC4)cc3)cc1
ACDLabs 12.01NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC(=O)CCN3CCN(CCCC(=O)Nc4ccc(CC(NS(=O)(=O)c5ccccc5)C(=O)N1)cc4)CC3)cc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)N[C@@H]2Cc3ccc(cc3)NC(=O)CCCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](NC2=O)C(=O)NCc6ccc(cc6)CN)CC4
Name:(6S,9R,20R,23S)-N-{[4-(aminomethyl)phenyl]methyl}-20-[(benzenesulfonyl)amino]-3,13,21-trioxo-2,6,9,14,22-pentaazatetracyclo[23.2.2.2~6,9~.2~15,18~]tritriaconta-1(27),15,17,25,28,30-hexaene-23-carboxamide
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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