BioLiP

PDB

BioLiP

PDB CCD ID:

MTV

Number of entries in BioLiP:

Chemical formula:

C10 H9 Mo N5 O8 P S2

InChI:

InChI=1S/C10H10N5O6PS2.Mo.H2O.O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h9,23-24H,1H2,(H2,17,18,19)(H3,11,13,14,15,16);;1H2;/q;+2;;/p-3/t9-;;;/m1.../s1

InChIKey:

LHAIYTXZRHTNKS-NRYJBHHQSA-K

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C(C1=C2C(=C3[C@@H](O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo@-](=O)(S2)O)OP(=O)(O)O
CACTVS 3.341	NC1=NC(=O)C2=NC3=C4S[Mo-](O)(=O)SC4=C(CO[P](O)(O)=O)O[CH]3NC2=N1
CACTVS 3.341	NC1=NC(=O)C2=NC3=C4S[Mo-](O)(=O)SC4=C(CO[P](O)(O)=O)O[C@H]3NC2=N1
ACDLabs 10.04	O=C2N=C(N=C3NC4OC(=C1S[Mo-](=O)(SC1=C4N=C23)O)COP(=O)(O)O)N
OpenEye OEToolkits 1.5.0	C(C1=C2C(=C3C(O1)NC4=NC(=NC(=O)C4=N3)N)S[Mo-](=O)(S2)O)OP(=O)(O)O

Name:

(MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYBDENUM(IV)

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).