SEQ2FUN

BioLiP

PDB CCD ID: 2QW
Number of entries in BioLiP: 2
Chemical formula: C20 H31 N3 O2 Se
InChI: InChI=1S/C20H31N3O2Se/c1-14-8-10-16(11-9-14)22-20(25)18(15-6-4-3-5-7-15)23-19(24)17(21)12-13-26-2/h8-11,15,17-18H,3-7,12-13,21H2,1-2H3,(H,22,25)(H,23,24)/t17-,18-/m0/s1
InChIKey: VAUYIWWHFJNKTF-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC[Se]C)N
CACTVS 3.385C[Se]CC[CH](N)C(=O)N[CH](C1CCCCC1)C(=O)Nc2ccc(C)cc2
ACDLabs 12.01O=C(Nc1ccc(cc1)C)C(NC(=O)C(N)CC[Se]C)C2CCCCC2
CACTVS 3.385C[Se]CC[C@H](N)C(=O)N[C@@H](C1CCCCC1)C(=O)Nc2ccc(C)cc2
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)NC(=O)C(C2CCCCC2)NC(=O)C(CC[Se]C)N
Name:(2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide
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).