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BioLiP Library

PDB CCD ID: HE3
Number of entries in BioLiP: 9
Chemical formula: C14 H22 N4 O8 P2 S
InChI: InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1
InChIKey: UQFVHIGKDHNMJT-XPTSAGLGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H](O)[C@]12Nc3nc(C)ncc3CN1C(=C(CCO[P@@](O)(=O)O[P](O)(O)=O)S2)C
OpenEye OEToolkits 1.5.0Cc1ncc2c(n1)N[C@]3([N@@](C2)C(=C(S3)CCO[P@](=O)(O)OP(=O)(O)O)C)[C@H](C)O
OpenEye OEToolkits 1.5.0Cc1ncc2c(n1)NC3(N(C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCC=2SC3(Nc1nc(ncc1CN3C=2C)C)C(O)C
CACTVS 3.341C[CH](O)[C]12Nc3nc(C)ncc3CN1C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S2)C
Name:2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE;
2-{(9AS)-9A-[(1S)-1-HYDROXYETHYL]-2,7-DIMETHYL-9A,10-DIHYDRO-5H-PYRIMIDO[4,5-D][1,3]THIAZOLO[3,2-A]PYRIMIDIN-8-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
DrugBank: DB03361
ZINC: ZINC000012503512
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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