SEQ2FUN

BioLiP

PDB CCD ID: 90D
Number of entries in BioLiP: 4
Chemical formula: C30 H42 F N3 O4
InChI: InChI=1S/C30H42FN3O4/c1-4-22-10-5-11-23(20-22)28-25(13-6-14-26(28)31)30(37,16-9-18-33-29(36)38-3)24-12-8-19-34(21-24)27(35)15-7-17-32-2/h5-6,10-11,13-14,20,24,32,37H,4,7-9,12,15-19,21H2,1-3H3,(H,33,36)/t24-,30+/m1/s1
InChIKey: ZTHQDSYJEPZECE-HLADLETHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C3)C(=O)CCCNC)O
ACDLabs 12.01CCc3cccc(c1c(cccc1F)C(CCCNC(=O)OC)(O)C2CCCN(C2)C(=O)CCCNC)c3
OpenEye OEToolkits 2.0.6CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O)CCCNC)O
CACTVS 3.385CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)CCCNC
CACTVS 3.385CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CCCNC
Name:methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]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).