SEQ2FUN

BioLiP

PDB CCD ID: A1CRW
Number of entries in BioLiP: 2
Chemical formula: C28 H28 Cl F4 N5 O
InChI: InChI=1S/C28H28ClF4N5O/c1-11(39)36-10-19-21(20-16-8-35-9-17(16)20)22-25(12-2-3-12)37-26(24(30)27(22)38(19)14-4-5-14)15-6-13(34)7-18(29)23(15)28(31,32)33/h6-7,12,14,16-17,20,35H,2-5,8-10,34H2,1H3,(H,36,39)/t16-,17+,20+
InChIKey: QIKNCPIXZRJKBY-YRWFTTLQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(=O)NCc1c(c2c(n1C3CC3)c(c(nc2C4CC4)c5cc(cc(c5C(F)(F)F)Cl)N)F)C6[C@H]7[C@@H]6CNC7
CACTVS 3.385CC(=O)NCc1n(C2CC2)c3c(F)c(nc(C4CC4)c3c1C5[C@H]6CNC[C@@H]56)c7cc(N)cc(Cl)c7C(F)(F)F
ACDLabs 14.52FC(F)(F)c1c(Cl)cc(N)cc1c1nc(c2c(c1F)n(c(CNC(C)=O)c2C1C2CNCC21)C1CC1)C1CC1
CACTVS 3.385CC(=O)NCc1n(C2CC2)c3c(F)c(nc(C4CC4)c3c1C5[CH]6CNC[CH]56)c7cc(N)cc(Cl)c7C(F)(F)F
OpenEye OEToolkits 3.1.0.0CC(=O)NCc1c(c2c(n1C3CC3)c(c(nc2C4CC4)c5cc(cc(c5C(F)(F)F)Cl)N)F)C6C7C6CNC7
Name:N-({(6P)-6-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-3-[(1R,5S,6s)-3-azabicyclo[3.1.0]hexan-6-yl]-1,4-dicyclopropyl-7-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)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).