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BioLiP

PDB CCD ID: QLQ
Number of entries in BioLiP: 1
Chemical formula: C40 H49 N11 O5
InChI: InChI=1S/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/m1/s1
InChIKey: LIPVCPUZWNTQHV-SAIUNTKASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C[CH](NC(=O)N2CCC3(CC2)OC(=O)Nc4ncccc34)C(=O)N[CH](CC5CCNCC5)C(=O)N6CCN(CC6)c7ccncc7)cc8c[nH]nc18
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1n[nH]c2)C[C@H](C(=O)N[C@@H](CC3CCNCC3)C(=O)N4CCN(CC4)c5ccncc5)NC(=O)N6CCC7(CC6)c8cccnc8NC(=O)O7
CACTVS 3.385Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc4ncccc34)C(=O)N[C@@H](CC5CCNCC5)C(=O)N6CCN(CC6)c7ccncc7)cc8c[nH]nc18
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1n[nH]c2)CC(C(=O)NC(CC3CCNCC3)C(=O)N4CCN(CC4)c5ccncc5)NC(=O)N6CCC7(CC6)c8cccnc8NC(=O)O7
Name:~{N}-[(2~{R})-3-(7-methyl-2~{H}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxidanylidene-spiro[1~{H}-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
ChEMBL: CHEMBL4635331
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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