SEQ2FUN

BioLiP

PDB CCD ID: C7A
Number of entries in BioLiP: 1
Chemical formula: C25 H32 Cl N3 O2
InChI: InChI=1S/C25H32ClN3O2/c1-25(2,3)19-11-13-21(14-12-19)29(22(30)16-26)23(18-8-7-15-27-17-18)24(31)28-20-9-5-4-6-10-20/h7-8,11-15,17,20,23H,4-6,9-10,16H2,1-3H3,(H,28,31)/t23-/m1/s1
InChIKey: FMBPORSTYBRWAD-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC1CCCCC1
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCl
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCl
CACTVS 3.385CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl
Name:N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide
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).