SEQ2FUN

BioLiP

PDB CCD ID: A1L33
Number of entries in BioLiP: 1
Chemical formula: C37 H25 F3 N6 O14 S2
InChI: InChI=1S/C37H25F3N6O14S2/c38-37(39,40)21-10-24-26(46(14-27(47)48)35(51)34(50)44-24)11-25(21)45-8-7-15(13-45)12-43-33(49)16-1-2-17(20(9-16)36(52)53)28-18-3-5-22(41)31(61(54,55)56)29(18)60-30-19(28)4-6-23(42)32(30)62(57,58)59/h1-11,13,41H,12,14,42H2,(H,43,49)(H,44,50)(H,47,48)(H,52,53)(H,54,55,56)(H,57,58,59)/b41-22-
InChIKey: WYMZJRUHFVFSCC-YTJQMYRNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C\1/C=CC2=C(c3ccc(c(c3OC2=C1S(=O)(=O)O)S(=O)(=O)O)N)c4ccc(cc4C(=O)O)C(=O)NCc5ccn(c5)c6cc7c(cc6C(F)(F)F)NC(=O)C(=O)N7CC(=O)O
CACTVS 3.385Nc1ccc2c(OC3=C(C(=N)C=CC3=C2c4ccc(cc4C(O)=O)C(=O)NCc5ccn(c5)c6cc7N(CC(O)=O)C(=O)C(=O)Nc7cc6C(F)(F)F)[S](O)(=O)=O)c1[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)NCc2ccn(c2)c3cc4c(cc3C(F)(F)F)NC(=O)C(=O)N4CC(=O)O)C(=O)O)C5=C6C=CC(=N)C(=C6Oc7c5ccc(c7S(=O)(=O)O)N)S(=O)(=O)O
Name:2-(3-azanyl-6-azanylidene-4,5-disulfo-xanthen-9-yl)-5-[[1-[4-(2-hydroxy-2-oxoethyl)-2,3-bis(oxidanylidene)-7-(trifluoromethyl)-1~{H}-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoyl]benzoic acid
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).