SEQ2FUN

BioLiP

PDB CCD ID: A1CA5
Number of entries in BioLiP: 1
Chemical formula: C37 H50 F N7 O7 S
InChI: InChI=1S/C37H50FN7O7S/c1-4-53(51,52)43-26-12-13-30-32(21-26)45(37(50)42-30)17-15-33(46)40-29-14-16-44(34(47)20-25-11-10-23(2)18-28(25)38)22-27(29)35(48)41-31(36(49)39-3)19-24-8-6-5-7-9-24/h10-13,18,21,24,27,29,31,43H,4-9,14-17,19-20,22H2,1-3H3,(H,39,49)(H,40,46)(H,41,48)(H,42,50)/t27-,29+,31-/m1/s1
InChIKey: NHKXBVAOERUWNL-SXQNJKPJSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52CNC(=O)C(CC1CCCCC1)NC(=O)C1CN(CCC1NC(=O)CCN1c2cc(ccc2NC1=O)NS(=O)(=O)CC)C(=O)Cc1ccc(C)cc1F
OpenEye OEToolkits 3.1.0.0CCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)N2)CCC(=O)N[C@H]3CCN(C[C@H]3C(=O)N[C@H](CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(cc5F)C
OpenEye OEToolkits 3.1.0.0CCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)N2)CCC(=O)NC3CCN(CC3C(=O)NC(CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(cc5F)C
CACTVS 3.385CC[S](=O)(=O)Nc1ccc2NC(=O)N(CCC(=O)N[C@H]3CCN(C[C@H]3C(=O)N[C@H](CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(C)cc5F)c2c1
CACTVS 3.385CC[S](=O)(=O)Nc1ccc2NC(=O)N(CCC(=O)N[CH]3CCN(C[CH]3C(=O)N[CH](CC4CCCCC4)C(=O)NC)C(=O)Cc5ccc(C)cc5F)c2c1
Name:(3R,4S)-N-[(2R)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-4-{3-[6-(ethanesulfonamido)-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl]propanamido}-1-[(2-fluoro-4-methylphenyl)acetyl]piperidine-3-carboxamide
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).