SEQ2FUN

BioLiP

PDB CCD ID: A1ALM
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N5 O4
InChI: InChI=1S/C26H33N5O4/c1-16(2)12-22(26(34)30-21(14-27)13-19-10-11-28-24(19)32)31-25(33)18-6-4-17(5-7-18)20-8-9-23(35-3)29-15-20/h4-9,14-16,19,21-22,27H,10-13H2,1-3H3,(H,28,32)(H,30,34)(H,31,33)/b27-14+/t19-,21-,22-/m0/s1
InChIKey: NQIDETVWOWSWJR-ZFEVDKSVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cn1)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N
ACDLabs 12.01COc1ccc(cn1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(nc3)OC
CACTVS 3.385COc1ccc(cn1)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(nc3)OC
Name:N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-methoxypyridin-3-yl)benzoyl]-L-leucinamide
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).