SEQ2FUN

BioLiP

PDB CCD ID: 74M
Number of entries in BioLiP: 1
Chemical formula: C19 H31 N3 O6
InChI: InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
InChIKey: XGWSRLSPWIEMLQ-YTFOTSKYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC
ACDLabs 10.04O=C(NCCC)C2OC2C(=O)NC(C(=O)N1C(C(=O)OC)CCC1)C(C)CC
OpenEye OEToolkits 1.5.0CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC
OpenEye OEToolkits 1.5.0CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)OC
CACTVS 3.341CCCNC(=O)[CH]1O[CH]1C(=O)N[CH]([CH](C)CC)C(=O)N2CCC[CH]2C(=O)OC
Name:METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE;
CA074ME;
N-(L-3-TRANS-PROPYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE METHYL ESTER
ChEMBL: CHEMBL262103
DrugBank: DB07223
ZINC: ZINC000004899858
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).