SEQ2FUN

BioLiP

PDB CCD ID: ANH
Number of entries in BioLiP: 11
Chemical formula: C20 H24 N4 O5 S
InChI: InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1
InChIKey: YAEIKQDHLCFGAA-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(cc1)C)NCC(=O)NC(C(=O)OC)Cc2cc(ccc2)C(=[N@H])N
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)NCC(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)OC
CACTVS 3.341COC(=O)[CH](Cc1cccc(c1)C(N)=N)NC(=O)CN[S](=O)(=O)c2ccc(C)cc2
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC
CACTVS 3.341COC(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)CN[S](=O)(=O)c2ccc(C)cc2
Name:METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE;
NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLALANINE-ISOPROPYLESTER
DrugBank: DB01737
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).