SEQ2FUN

BioLiP

PDB CCD ID: A1ALD
Number of entries in BioLiP: 1
Chemical formula: C28 H34 N6 O3
InChI: InChI=1S/C28H34N6O3/c1-17(2)13-25(28(37)31-21(15-29)14-20-11-12-30-26(20)35)32-27(36)19-9-7-18(8-10-19)22-5-4-6-24-23(22)16-34(3)33-24/h4-10,15-17,20-21,25,29H,11-14H2,1-3H3,(H,30,35)(H,31,37)(H,32,36)/b29-15+/t20-,21-,25+/m1/s1
InChIKey: TVVGUBYSXPRERN-KSHAZORZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3cccc4c3cn(n4)C
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)c3cccc4c3cn(n4)C
CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccc(cc1)c2cccc3nn(C)cc23)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccc(cc1)c2cccc3nn(C)cc23)C(=O)N[CH](C[CH]4CCNC4=O)C=N
ACDLabs 12.01O=C1NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1cccc2nn(C)cc12
Name:N-{(1E,2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(2-methyl-2H-indazol-4-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).