SEQ2FUN

BioLiP

PDB CCD ID: 44U
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N3 O2
InChI: InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1
InChIKey: HZKKJPDVZGOOPU-PZJWPPBQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCNC(=O)[CH]1CCCN1C(=O)[CH](N)C(c2ccccc2)c3ccccc3
CACTVS 3.341CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N
OpenEye OEToolkits 1.5.0CCCNC(=O)C1CCCN1C(=O)C(C(c2ccccc2)c3ccccc3)N
ACDLabs 10.04O=C(NCCC)C3N(C(=O)C(N)C(c1ccccc1)c2ccccc2)CCC3
Name:beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
ChEMBL: CHEMBL490730
DrugBank: DB07083
ZINC: ZINC000039115027
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).