BioLiP

PDB

BioLiP

PDB CCD ID:

FD5

Number of entries in BioLiP:

Chemical formula:

C42 H54 N9 O21 P S4

InChI:

InChI=1S/C42H45N9O21PS4/c1-20-14-27-28(15-21(20)2)50(18-29(52)38(54)30(53)19-72-73(58,59)60)40-37(44-27)41(56)51(42(57)45-40)71-12-13-75(63,64)26-10-6-24(7-11-26)46-48-35-31(76(65,66)67)16-22-17-32(77(68,69)70)36(39(55)33(22)34(35)43)49-47-23-4-8-25(9-5-23)74(3,61)62/h4-12,16-17,46-49,55,61-70H,13,18-19,43H2,1-3H3,(H2,58,59,60)/q-1/p-2

InChIKey:

TXYTWWRFFRJGBC-UHFFFAOYSA-L

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2N=C3C(=O)N(OCC[S](O)(O)c4ccc(NNc5c(N)c6c(O)c(NNc7ccc(cc7)[S](C)(O)O)c(cc6cc5[S](O)(O)O)[S](O)(O)O)cc4)C(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385	Cc1cc2N=C3C(=O)N(OCC[S](O)(O)c4ccc(NNc5c(N)c6c(O)c(NNc7ccc(cc7)[S](C)(O)O)c(cc6cc5[S](O)(O)O)[S](O)(O)O)cc4)C(=O)N=C3N(C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)N(C(=O)C3=N2)OCCS(c4ccc(cc4)NNc5c(cc6cc(c(c(c6c5N)O)NNc7ccc(cc7)S(C)(O)O)S(O)(O)O)S(O)(O)O)(O)O)CC(C(C(COP(=O)(O)O)O)O)O

Name:

[5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazinyl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate;
FAD DERIVATIVE

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).