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BioLiP

PDB CCD ID: T2T
Number of entries in BioLiP: 0
Chemical formula: C25 H36 N5 O13 P
InChI: InChI=1S/C25H36N5O13P/c1-11(5-14-6-17(42-16(14)10-41-44(37,38)39)29-8-12(2)21(33)27-24(29)35)20(32)26-7-15-18(31)19(40-4)23(43-15)30-9-13(3)22(34)28-25(30)36/h8-9,11,14-19,23,31H,5-7,10H2,1-4H3,(H,26,32)(H,27,33,35)(H,28,34,36)(H2,37,38,39)/t11-,14-,15+,16+,17+,18+,19+,23+/m0/s1
InChIKey: ATFPAUAOEANBDJ-QCSMCPAWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CO[CH]1[CH](O)[CH](CNC(=O)[CH](C)C[CH]2C[CH](O[CH]2CO[P](O)(O)=O)N3C=C(C)C(=O)NC3=O)O[CH]1N4C=C(C)C(=O)NC4=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)C[C@H](C)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=C(C(=O)NC4=O)C)OC)O
ACDLabs 10.04O=C1C(=CN(C(=O)N1)C2OC(COP(=O)(O)O)C(C2)CC(C(=O)NCC4OC(N3C(=O)NC(=O)C(=C3)C)C(OC)C4O)C)C
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)CC(C)C(=O)NCC3C(C(C(O3)N4C=C(C(=O)NC4=O)C)OC)O
CACTVS 3.341CO[C@@H]1[C@H](O)[C@@H](CNC(=O)[C@@H](C)C[C@H]2C[C@@H](O[C@@H]2CO[P](O)(O)=O)N3C=C(C)C(=O)NC3=O)O[C@H]1N4C=C(C)C(=O)NC4=O
Name:[(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METHOXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPYL]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000058638661
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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