SEQ2FUN

BioLiP

PDB CCD ID: A1AJA
Number of entries in BioLiP: 1
Chemical formula: C43 H42 Br Cl N6 O5 S
InChI: InChI=1S/C43H42BrClN6O5S/c1-27-13-17-31(49-57(3,54)55)24-37(27)47-41(52)25-39(34-10-4-5-11-35(34)44)51-40-22-28(26-50-21-7-12-38(50)43(53)46-2)14-20-36(40)48-42(51)29-8-6-9-33(23-29)56-32-18-15-30(45)16-19-32/h4-6,8-11,13-20,22-24,38-39,49H,7,12,21,25-26H2,1-3H3,(H,46,53)(H,47,52)
InChIKey: SZZJHKUNVBZYMT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)CC(c2ccccc2Br)n3c4cc(ccc4nc3c5cccc(c5)Oc6ccc(cc6)Cl)CN7CCCC7C(=O)NC)NS(=O)(=O)C
CACTVS 3.385CNC(=O)[CH]1CCCN1Cc2ccc3nc(n([CH](CC(=O)Nc4cc(N[S](C)(=O)=O)ccc4C)c5ccccc5Br)c3c2)c6cccc(Oc7ccc(Cl)cc7)c6
CACTVS 3.385CNC(=O)[C@H]1CCCN1Cc2ccc3nc(n([C@@H](CC(=O)Nc4cc(N[S](C)(=O)=O)ccc4C)c5ccccc5Br)c3c2)c6cccc(Oc7ccc(Cl)cc7)c6
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NC(=O)C[C@@H](c2ccccc2Br)n3c4cc(ccc4nc3c5cccc(c5)Oc6ccc(cc6)Cl)CN7CCC[C@@H]7C(=O)NC)NS(=O)(=O)C
ACDLabs 12.01CS(=O)(=O)Nc1cc(NC(=O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC)ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1
Name:1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide
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).