SEQ2FUN

BioLiP

PDB CCD ID: BZY
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N5 O3
InChI: InChI=1S/C21H27N5O3/c1-13(20(28)25-12-15-2-7-16(8-3-15)19(23)24)26-21(29)18(22)11-6-14-4-9-17(27)10-5-14/h2-5,7-10,13,18,27H,6,11-12,22H2,1H3,(H3,23,24)(H,25,28)(H,26,29)/t13-,18+/m0/s1
InChIKey: GVEMEQSTGJKMAX-SCLBCKFNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CCc2ccc(cc2)O)N)/N
CACTVS 3.385C[C@H](NC(=O)[C@H](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C(N)=N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(N)CCc2ccc(O)cc2)C
OpenEye OEToolkits 1.7.6CC(C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)C(CCc2ccc(cc2)O)N
CACTVS 3.385C[CH](NC(=O)[CH](N)CCc1ccc(O)cc1)C(=O)NCc2ccc(cc2)C(N)=N
Name:(2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide
ZINC: ZINC000263620480
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).