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BioLiP Library

PDB CCD ID: 2AA
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N5 O13 P2 S
InChI: InChI=1S/C23H31N5O13P2S/c1-27(2)16-7-3-6-15-14(16)5-4-8-18(15)44(36,37)25-10-12-38-42(32,33)41-43(34,35)39-13-17-20(29)21(30)22(40-17)28-11-9-19(24)26-23(28)31/h3-9,11,17,20-22,25,29-30H,10,12-13H2,1-2H3,(H,32,33)(H,34,35)(H2,24,26,31)/t17-,20-,21-,22-/m1/s1
InChIKey: OXPWLEWKRGQJQO-BRKWEVRTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CN(C)c1cccc2c1cccc2S(=O)(=O)NCCOP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O
OpenEye OEToolkits 1.7.5CN(C)c1cccc2c1cccc2S(=O)(=O)NCCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O
CACTVS 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N
ACDLabs 10.04O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCOP(=O)(O)OP(=O)(O)OCC4OC(N3C(=O)N=C(N)C=C3)C(O)C4O
CACTVS 3.385CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N
Name:5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO}CYT
ChEMBL: CHEMBL1229873
ZINC: ZINC000058633195
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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