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BioLiP

PDB CCD ID: F0P
Number of entries in BioLiP: 4
Chemical formula: C24 H32 N8 O6
InChI: InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
InChIKey: HSCPXDPGPWYINM-NMNPZVDOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N)CCN(CCC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N)CCN(CCCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=O)CCc4cccc(C(N)=O)c4)N
CACTVS 3.385N[CH](CCCN(CCc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
Name:(2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
ChEMBL: CHEMBL4067973
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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