SEQ2FUN

BioLiP

PDB CCD ID: PCM
Number of entries in BioLiP: 1
Chemical formula: C32 H42 N4 O7
InChI: InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27+/m0/s1
InChIKey: GXENQLUSOCKXDN-GMQQYTKMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]2CN(CC2=O)C(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC1CN(CC1=O)C(=O)C(CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)NC(=O)OCc3ccccc3
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]2CN(CC2=O)C(=O)[CH](CC(C)C)NC(=O)OCc3ccccc3
ACDLabs 10.04O=C(N2CC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C2)C(NC(=O)OCc3ccccc3)CC(C)C
Name:1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N
DrugBank: DB03405
ZINC: ZINC000014096696
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).