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BioLiP Library

PDB CCD ID: 4R7
Number of entries in BioLiP: 6
Chemical formula: C29 H36 N10 O7
InChI: InChI=1S/C29H36N10O7/c1-45-27(43)16-10-15-4-5-17(12-18(15)19(40)11-16)38-29(44)34-8-3-2-7-32-28(31)33-9-6-20-22(41)23(42)26(46-20)39-14-37-21-24(30)35-13-36-25(21)39/h4-5,10-14,20,22-23,26,40-42H,2-3,6-9H2,1H3,(H2,30,35,36)(H3,31,32,33)(H2,34,38,44)/t20-,22-,23-,26-/m1/s1
InChIKey: QVOKJKWHZRTVQQ-HUBRGWSESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
OpenEye OEToolkits 2.0.7[H]/N=C(\NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)/NCC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
OpenEye OEToolkits 2.0.7COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)NCCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
CACTVS 3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
Name:methyl 6-[4-[[N-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
ChEMBL: CHEMBL5202088
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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