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BioLiP

PDB CCD ID: MTI
Number of entries in BioLiP: 9
Chemical formula: C12 H17 N4 O3 S
InChI: InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8+,10-,11+/m1/s1
InChIKey: CEGIKIXYDFDYDN-RXDXJJGDSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C([NH2+]1)c2c[nH]c3c2N=CNC3=O)O)O
ACDLabs 10.04O=C1c2c(N=CN1)c(cn2)C3[NH2+]C(CSC)C(O)C3O
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H]([NH2+]1)c2c[nH]c3c2N=CNC3=O)O)O
CACTVS 3.341CSC[C@H]1[NH2+][C@H]([C@H](O)[C@@H]1O)c2c[nH]c3C(=O)NC=Nc23
CACTVS 3.341CSC[CH]1[NH2+][CH]([CH](O)[CH]1O)c2c[nH]c3C(=O)NC=Nc23
Name:3,4-DIHYDROXY-2-[(METHYLSULFANYL)METHYL]-5-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)PYRROLIDINIUM;
(1S)-1-(0-DEAZAHYPOXANTHIN-9-YL)-1,4-DIDEOXY-1,4-IMINO-5-METHYLTHIO-D-RIBITOL;
MT-IMMUCILLIN-H;
MT-IMMH
DrugBank: DB03881
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).
  • 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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