SEQ2FUN

BioLiP

PDB CCD ID: MDB
Number of entries in BioLiP: 1
Chemical formula: C22 H34 N4 O5
InChI: InChI=1S/C22H34N4O5/c1-22(2,3)19(24-21(29)23-16-11-7-8-12-17(16)31-4)20(28)26(14-18(27)25-30)13-15-9-5-6-10-15/h7-8,11-12,15,19,30H,5-6,9-10,13-14H2,1-4H3,(H,25,27)(H2,23,24,29)/t19-/m1/s1
InChIKey: SGGVRJBZDBEGBH-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccccc1OC)NC(C(=O)N(CC(=O)NO)CC2CCCC2)C(C)(C)C
OpenEye OEToolkits 1.7.2CC(C)(C)C(C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2ccccc2OC
CACTVS 3.370COc1ccccc1NC(=O)N[CH](C(=O)N(CC2CCCC2)CC(=O)NO)C(C)(C)C
CACTVS 3.370COc1ccccc1NC(=O)N[C@H](C(=O)N(CC2CCCC2)CC(=O)NO)C(C)(C)C
OpenEye OEToolkits 1.7.2CC(C)(C)[C@@H](C(=O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2ccccc2OC
Name:(S)-N-(cyclopentylmethyl)-N-(2-(hydroxyamino)-2-oxoethyl)-2-(3-(2-methoxyphenyl)ureido)-3,3-dimethylbutanamide
ChEMBL: CHEMBL1209866
ZINC: ZINC000034047317
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).