SEQ2FUN

BioLiP

PDB CCD ID: OLJ
Number of entries in BioLiP: 1
Chemical formula: C39 H50 N6 O9 S
InChI: InChI=1S/C39H50N6O9S/c1-22-34(41-31-18-26(52-3)11-12-29(31)40-22)53-28-19-32-33(46)43-39(36(48)44-55(50,51)38(2)13-14-38)20-25(39)9-7-5-4-6-8-10-30(35(47)45(32)21-28)42-37(49)54-27-16-23-15-24(23)17-27/h7,9,11-12,18,23-25,27-28,30,32H,4-6,8,10,13-17,19-21H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b9-7-/t23-,24+,25-,27+,28-,30+,32+,39-/m1/s1
InChIKey: MKIVCMAHUCRSFE-BGDMHFRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7C[C@H]8C[C@H]8C7)nc2c1
OpenEye OEToolkits 2.0.7Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC6C[C@H]7C[C@H]7C6)C(=O)NS(=O)(=O)C8(CC8)C
CACTVS 3.385COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7C[CH]8C[CH]8C7)nc2c1
ACDLabs 12.01C5(N1C(CC(C1)Oc3nc2c(ccc(c2)OC)nc3C)C(=O)NC8(C(NS(C4(CC4)C)(=O)=O)=O)C(C=CCCCCCC5NC(=O)OC6CC7C(C6)C7)C8)=O
OpenEye OEToolkits 2.0.7Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC6CC7CC7C6)C(=O)NS(=O)(=O)C8(CC8)C
Name:(1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate;
P4-7 (NR03-77)
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).