SEQ2FUN

BioLiP

PDB CCD ID: A1C02
Number of entries in BioLiP: 1
Chemical formula: C22 H22 B F2 N4 O12 P S
InChI: InChI=1S/C22H22BF2N4O12PS/c1-43(39,40)29-7-6-28(22(29)34)21(33)27-17(10-3-5-14(13(25)8-10)42(36,37)38)19(30)26-15-9-11-2-4-12(24)16(20(31)32)18(11)41-23(15)35/h2-5,8,15,17,35H,6-7,9H2,1H3,(H,26,30)(H,27,33)(H,31,32)(H2,36,37,38)/t15-,17+/m0/s1
InChIKey: GGGMICNUPVVXMH-DOTOQJQBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)N1CCN(C(=O)N[CH](C(=O)N[CH]2Cc3ccc(F)c(C(O)=O)c3OB2O)c4ccc(c(F)c4)[P](O)(O)=O)C1=O
OpenEye OEToolkits 3.1.0.0B1([C@H](Cc2ccc(c(c2O1)C(=O)O)F)NC(=O)[C@@H](c3ccc(c(c3)F)P(=O)(O)O)NC(=O)N4CCN(C4=O)S(=O)(=O)C)O
ACDLabs 14.52CS(=O)(=O)N1CCN(C1=O)C(=O)NC(c1ccc(c(F)c1)P(=O)(O)O)C(=O)NC1Cc2ccc(F)c(c2OB1O)C(=O)O
OpenEye OEToolkits 3.1.0.0B1(C(Cc2ccc(c(c2O1)C(=O)O)F)NC(=O)C(c3ccc(c(c3)F)P(=O)(O)O)NC(=O)N4CCN(C4=O)S(=O)(=O)C)O
CACTVS 3.385C[S](=O)(=O)N1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc3ccc(F)c(C(O)=O)c3OB2O)c4ccc(c(F)c4)[P](O)(O)=O)C1=O
Name:(3R)-7-fluoro-3-{[(2R)-2-(3-fluoro-4-phosphonophenyl)-2-{[3-(methanesulfonyl)-2-oxoimidazolidine-1-carbonyl]amino}acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic 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).