SEQ2FUN

BioLiP

PDB CCD ID: L8B
Number of entries in BioLiP: 4
Chemical formula: C21 H22 N4 O5
InChI: InChI=1S/C21H22N4O5/c1-13-6-17(30-24-13)8-20(27)25-11-16(26)7-18(25)21(28)23-9-14-2-4-15(5-3-14)19-10-22-12-29-19/h2-6,10,12,16,18,26H,7-9,11H2,1H3,(H,23,28)/t16-,18+/m1/s1
InChIKey: HFCLIEBJTGJKSV-AEFFLSMTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)c4cnco4)O
CACTVS 3.385Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4ocnc4)on1
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4cnco4)O
CACTVS 3.385Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4ocnc4)on1
ACDLabs 12.01O=C(N3C(C(=O)NCc2ccc(c1ocnc1)cc2)CC(O)C3)Cc4onc(c4)C
Name:(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-N-[4-(1,3-OXAZOL-5-YL)BENZYL]-L-PROLINAMIDE
ChEMBL: CHEMBL3108881
ZINC: ZINC000095921112
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).