SEQ2FUN

BioLiP

PDB CCD ID: M31
Number of entries in BioLiP: 1
Chemical formula: C22 H27 Cl N4 O4 S
InChI: InChI=1S/C22H27ClN4O4S/c23-19-9-8-17(12-24)18(11-19)13-25-22(29)20-7-4-10-27(20)21(28)14-26-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,26H,4,7,10,12-15,24H2,(H,25,29)/t20-/m0/s1
InChIKey: LCIBXVIGRUMDEF-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)Cl
OpenEye OEToolkits 1.7.2c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl
CACTVS 3.370NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3
ACDLabs 12.01O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
Name:N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
ChEMBL: CHEMBL2152426
ZINC: ZINC000095573097
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).