SEQ2FUN

BioLiP

PDB CCD ID: TR1
Number of entries in BioLiP: 3
Chemical formula: C24 H31 N3 O4 S
InChI: InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1
InChIKey: QFAWBPLETHINFK-UNMCSNQZSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC)C(NC(=O)CNC(=O)C(NCc1ccc(cc1)c2ccccc2)CS)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)OC)NC(=O)CNC(=O)C(CS)NCc1ccc(cc1)c2ccccc2
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)OC)NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2
CACTVS 3.341COC(=O)[CH](NC(=O)CNC(=O)[CH](CS)NCc1ccc(cc1)c2ccccc2)C(C)C
CACTVS 3.341COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CS)NCc1ccc(cc1)c2ccccc2)C(C)C
Name:2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER
DrugBank: DB08643
ZINC: ZINC000053683264
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).