SEQ2FUN

BioLiP

PDB CCD ID: 40U
Number of entries in BioLiP: 3
Chemical formula: C23 H33 Cl N2 O3
InChI: InChI=1S/C23H33ClN2O3/c1-15(2)20(25-19(27)13-16-5-6-16)21(28)26-12-11-23(29,22(3,4)14-26)17-7-9-18(24)10-8-17/h7-10,15-16,20,29H,5-6,11-14H2,1-4H3,(H,25,27)/t20-,23+/m1/s1
InChIKey: CZEQXLMAKRKHJC-OFNKIYASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC3CC3
CACTVS 3.385CC(C)[CH](NC(=O)CC1CC1)C(=O)N2CC[C](O)(c3ccc(Cl)cc3)C(C)(C)C2
ACDLabs 12.01O=C(N2CCC(O)(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC3CC3)C(C)C
CACTVS 3.385CC(C)[C@@H](NC(=O)CC1CC1)C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2
OpenEye OEToolkits 1.9.2CC(C)C(C(=O)N1CCC(C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC3CC3
Name:N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide
ChEMBL: CHEMBL2398717
ZINC: ZINC000096272184
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).