SEQ2FUN

BioLiP

PDB CCD ID: TR0
Number of entries in BioLiP: 4
Chemical formula: C24 H25 N3 O4
InChI: InChI=1S/C24H25N3O4/c1-16-11-21(31-26-16)13-23(29)27-15-20(28)12-22(27)24(30)25-14-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-11,20,22,28H,12-15H2,1H3,(H,25,30)/t20-,22+/m1/s1
InChIKey: NRELVQVYPBFBDC-IRLDBZIGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4ccccc4)O
CACTVS 3.385Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4ccccc4)on1
ACDLabs 12.01O=C(N3C(C(=O)NCc2ccc(c1ccccc1)cc2)CC(O)C3)Cc4onc(c4)C
CACTVS 3.385Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4ccccc4)on1
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4ccccc4)O
Name:(4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
ZINC: ZINC000095921111
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).