SEQ2FUN

BioLiP

PDB CCD ID: 9JD
Number of entries in BioLiP: 4
Chemical formula: C29 H40 F N3 O5
InChI: InChI=1S/C29H40FN3O5/c1-3-20-8-4-9-21(16-20)27-24(11-5-12-25(27)30)29(37,13-7-14-32-28(36)38-2)22-10-6-15-33(19-22)26(35)17-23(34)18-31/h4-5,8-9,11-12,16,22-23,34,37H,3,6-7,10,13-15,17-19,31H2,1-2H3,(H,32,36)/t22-,23+,29+/m1/s1
InChIKey: IIIBTAZKWKWKNG-AFKLWXAFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)C[CH](O)CN
CACTVS 3.385CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)C[C@H](O)CN
OpenEye OEToolkits 2.0.6CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O)CC(CN)O)O
ACDLabs 12.01c2(cccc(C(O)(CCCNC(=O)OC)C1CCCN(C1)C(=O)CC(O)CN)c2c3cccc(CC)c3)F
OpenEye OEToolkits 2.0.6CCc1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C3)C(=O)C[C@@H](CN)O)O
Name:methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]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).