SEQ2FUN

BioLiP

PDB CCD ID: A1B3B
Number of entries in BioLiP: 2
Chemical formula: C27 H26 Cl F4 N5 O3
InChI: InChI=1S/C27H26ClF4N5O3/c1-14(2)22(36-26(40)27(30,31)32)24(38)35-21-13-37(7-5-19(21)16-8-17(28)10-18(29)9-16)25(39)20-12-33-11-15-4-3-6-34-23(15)20/h3-4,6,8-12,14,19,21-22H,5,7,13H2,1-2H3,(H,35,38)(H,36,40)/t19-,21+,22+/m0/s1
InChIKey: SZDAKPLAFVWDHB-KSEOMHKRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)[C@H](C(=O)N[C@@H]1CN(CC[C@H]1c2cc(cc(c2)Cl)F)C(=O)c3cncc4c3nccc4)NC(=O)C(F)(F)F
ACDLabs 14.52O=C(c1cncc2cccnc21)N1CCC(C(NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C1)c1cc(F)cc(Cl)c1
OpenEye OEToolkits 3.1.0.0CC(C)C(C(=O)NC1CN(CCC1c2cc(cc(c2)Cl)F)C(=O)c3cncc4c3nccc4)NC(=O)C(F)(F)F
CACTVS 3.385CC(C)[CH](NC(=O)C(F)(F)F)C(=O)N[CH]1CN(CC[CH]1c2cc(F)cc(Cl)c2)C(=O)c3cncc4cccnc34
CACTVS 3.385CC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(CC[C@H]1c2cc(F)cc(Cl)c2)C(=O)c3cncc4cccnc34
Name:N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl]-N~2~-(trifluoroacetyl)-D-valinamide
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).