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BioLiP

PDB CCD ID: TMF
Number of entries in BioLiP: 3
Chemical formula: C20 H21 N7 O6
InChI: InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1
InChIKey: BHJAPJNOACHPNI-CHWSQXEVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3C=NC4=C(N3C2)C(=O)N=C(N4)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)[N@@]2C[C@H]3C=NC4=C([N@]3C2)C(=O)N=C(N4)N
CACTVS 3.341NC1=NC(=O)C2=C(N1)N=C[CH]3CN(CN23)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341NC1=NC(=O)C2=C(N1)N=C[C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@H](CCC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N3CN2C4=C(N=CC2C3)NC(=NC4=O)N)CCC(=O)O
Name:5,10-METHYLENE-6-HYDROFOLIC ACID
DrugBank: DB02301
ZINC: ZINC000038321464
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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