SEQ2FUN

BioLiP

PDB CCD ID: CIB
Number of entries in BioLiP: 7
Chemical formula: C20 H37 N3 O4
InChI: InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
InChIKey: FMYKJLXRRQTBOR-BZSNNMDCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C
CACTVS 3.341CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(C)=O)C=O
CACTVS 3.341CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=O
OpenEye OEToolkits 1.5.0CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C
Name:2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE;
CALPAIN IHIBITOR I
ChEMBL: CHEMBL304784
DrugBank: DB07558
ZINC: ZINC000003826241
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).