SEQ2FUN

BioLiP

PDB CCD ID: A1ILW
Number of entries in BioLiP: 1
Chemical formula: C28 H34 Cl F N4 O6 S
InChI: InChI=1S/C28H34ClFN4O6S/c1-2-27(36)34(24(15-26(31)35)17-3-5-18(29)6-4-17)21-8-10-25(23(30)14-21)40-22-9-7-19(13-22)32-28(37)33-20-11-12-41(38,39)16-20/h3-6,8,10,14,19-20,22,24H,2,7,9,11-13,15-16H2,1H3,(H2,31,35)(H2,32,33,37)/t19-,20-,22-,24-/m1/s1
InChIKey: NLVAPRIBNJZHAA-QVHJCDIPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N([C@@H](CC(N)=O)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@H](C3)NC(=O)N[C@@H]4CC[S](=O)(=O)C4)c(F)c2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(c(c1)F)OC2CCC(C2)NC(=O)NC3CCS(=O)(=O)C3)C(CC(=O)N)c4ccc(cc4)Cl
CACTVS 3.385CCC(=O)N([CH](CC(N)=O)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](C3)NC(=O)N[CH]4CC[S](=O)(=O)C4)c(F)c2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(c(c1)F)O[C@@H]2CC[C@H](C2)NC(=O)N[C@@H]3CCS(=O)(=O)C3)[C@@H](CC(=O)N)c4ccc(cc4)Cl
Name:(3~{S})-3-[[4-[(1~{R},3~{R})-3-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoylamino]cyclopentyl]oxy-3-fluoranyl-phenyl]-propanoyl-amino]-3-(4-chlorophenyl)propanamide
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).