SEQ2FUN

BioLiP

PDB CCD ID: MHF
Number of entries in BioLiP: 21
Chemical formula: C20 H23 N7 O6
InChI: InChI=1S/C20H23N7O6/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/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1
InChIKey: QYNUQALWYRSVHF-OLZOCXBDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)C2=C(NC[CH]3CN(CN23)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
CACTVS 3.341NC1=NC(=O)C2=C(NC[C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3CNC4=C(N3C2)C(=O)N=C(N4)N
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N4CC3N(C=2C(=O)N=C(N)NC=2NC3)C4)CCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNC4=C([N@]3C2)C(=O)N=C(N4)N
Name:5,10-METHENYL-6,7,8-TRIHYDROFOLIC ACID
ChEMBL: CHEMBL1234270
DrugBank: DB12676
ZINC: ZINC000004228243
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).