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BioLiP

PDB CCD ID: HDG
Number of entries in BioLiP: 2
Chemical formula: C32 H42 N8 O5
InChI: InChI=1S/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/t22-,24+,25+,27+,28+,32+/m0/s1
InChIKey: ZLHYSNFCYFOANJ-DVTMEHRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CCNC(=O)[C@@H](CC[C@@H](C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CNCc5ccccc5)N
CACTVS 3.385COc1ccc(CCNC(=O)[CH](N)CC[CH](CNCc2ccccc2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CCNC(=O)C(CCC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CNCc5ccccc5)N
CACTVS 3.385COc1ccc(CCNC(=O)[C@H](N)CC[C@H](CNCc2ccccc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1
ACDLabs 12.01C(CNCc1ccccc1)(CC2C(O)C(C(O2)n3cnc4c3ncnc4N)O)CCC(C(=O)NCCc5ccc(OC)cc5)N
Name:(2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name);
(R)-SKI-72
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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