SEQ2FUN

BioLiP

PDB CCD ID: 9G7
Number of entries in BioLiP: 2
Chemical formula: C32 H44 F N3 O4
InChI: InChI=1S/C32H44FN3O4/c1-3-23-8-4-9-25(20-23)30-27(11-5-12-28(30)33)32(39,15-7-16-35-31(38)40-2)26-10-6-19-36(22-26)29(37)21-24-13-17-34-18-14-24/h4-5,8-9,11-12,20,24,26,34,39H,3,6-7,10,13-19,21-22H2,1-2H3,(H,35,38)/t26-,32+/m1/s1
InChIKey: WBSHAODYCYXPAY-DICHSLLOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O)CC4CCNCC4)O
OpenEye OEToolkits 2.0.6CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C3)C(=O)CC4CCNCC4)O
CACTVS 3.385CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)CC4CCNCC4
CACTVS 3.385CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CC4CCNCC4
ACDLabs 12.01c3(c(c(C(C1CN(CCC1)C(=O)CC2CCNCC2)(CCCNC(OC)=O)O)ccc3)c4cccc(CC)c4)F
Name:methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate
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).