BioLiP

PDB

BioLiP

PDB CCD ID:

87Y

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3
ACDLabs 10.04	O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccccc3)C
OpenEye OEToolkits 1.5.0	C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3
CACTVS 3.341	C[C@@]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N
CACTVS 3.341	C[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, 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).