SEQ2FUN

BioLiP

PDB CCD ID: TTD
Number of entries in BioLiP: 0
Chemical formula: C20 H28 N4 O15 P2
InChI: InChI=1S/C20H28N4O15P2/c1-19-13-14-20(19,2)16(27)22-18(29)24(14)12-4-8(10(38-12)6-35-40(30,31)32)39-41(33,34)36-5-9-7(25)3-11(37-9)23(13)17(28)21-15(19)26/h7-14,25H,3-6H2,1-2H3,(H,33,34)(H,21,26,28)(H,22,27,29)(H2,30,31,32)/t7-,8-,9+,10+,11+,12+,13+,14-,19-,20+/m0/s1
InChIKey: LWAHHJJPLXBMFO-MQBJNLFFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@]12[C@H]3[C@H]4[C@@]1(C(=O)NC(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O[P@@](=O)(OC[C@@H]6[C@H](C[C@H](N3C(=O)NC2=O)O6)O)O)C
CACTVS 3.341C[C]12[CH]3[CH]4N([CH]5C[CH](O[P](O)(=O)OC[CH]6O[CH](C[CH]6O)N3C(=O)NC1=O)[CH](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C]24C
CACTVS 3.341C[C@]12[C@H]3[C@@H]4N([C@H]5C[C@H](O[P@](O)(=O)OC[C@H]6O[C@H](C[C@@H]6O)N3C(=O)NC1=O)[C@@H](CO[P](O)(O)=O)O5)C(=O)NC(=O)[C@]24C
OpenEye OEToolkits 1.5.0CC12C3C4C1(C(=O)NC(=O)N4C5CC(C(O5)COP(=O)(O)O)OP(=O)(OCC6C(CC(N3C(=O)NC2=O)O6)O)O)C
ACDLabs 10.04O=C1NC(=O)C5(C4N1C2OC(C(O)C2)COP(=O)(O)OC6C(OC(N3C(=O)NC(=O)C5(C34)C)C6)COP(=O)(O)O)C
Name:CIS-SYN CYCLOBUTANE THYMINE DIMER;
[(3S,4S,9S,10R,12R,15AR,18BS,18CS)-3,7-DIHYDROXY-15A,15B-DIMETHYL-7-OXIDO-13,15,16,18-TETRAOXOHEXADECAHYDRO-1H-1,4-EPOX Y-9,12-METHANO-6,8,11-TRIOXA-12A,14,17,18A-TETRAAZA-7-PHOSPHACYCLOHEXADECA[1,2,3,4-DEF]BIPHENYLEN-10-YL]METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000263620723
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).