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BioLiP

PDB CCD ID: 87Y
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N5 O2
InChI: InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
InChIKey: XMFJTCGUDFSWSW-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3
ACDLabs 10.04O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccccc3)C
OpenEye OEToolkits 1.5.0C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3
CACTVS 3.341C[C@@]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N
CACTVS 3.341C[C]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N
Name:7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN;
2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE;
7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN
DrugBank: DB04610
ZINC: ZINC000003871289
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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