SEQ2FUN

BioLiP

PDB CCD ID: A1AAO
Number of entries in BioLiP: 13
Chemical formula: C41 H36 Cl F8 N7 O5 S2
InChI: InChI=1S/C41H36ClF8N7O5S2/c1-40(2,63(3,59)60)11-10-22-4-7-24(25-8-9-28(42)33-36(25)56(17-30(45)46)54-39(33)55-64(61,62)23-5-6-23)34(51-22)29(14-19-12-20(43)15-21(44)13-19)52-31(58)18-57-37-32(35(53-57)38(47)48)26-16-27(26)41(37,49)50/h4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18H2,1-3H3,(H,52,58)(H,54,55)/t26-,27+,29-/m0/s1
InChIKey: CPCUUUACFKQOHY-GKRYNVPLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C#Cc1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O)(=O)C
CACTVS 3.385CC(C)(C#Cc1ccc(c(n1)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[CH]5C[CH]5C(F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C8CC8)nn(CC(F)F)c67)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc(c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O)(=O)C
CACTVS 3.385CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[C@H]5C[C@H]5C(F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C8CC8)nn(CC(F)F)c67)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(Nc1nn(CC(F)F)c2c1c(Cl)ccc2c1ccc(C#CC(C)(C)S(C)(=O)=O)nc1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1nc(c2c1C(F)(F)C1CC12)C(F)F)C1CC1
Name:N-[(1S)-1-{(3M)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide;
GS-CA1
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).