SEQ2FUN

BioLiP

PDB CCD ID: A1ANM
Number of entries in BioLiP: 2
Chemical formula: C62 H65 Cl2 F6 N11 O10
InChI: InChI=1S/C62H65Cl2F6N11O10/c1-35-31-80(32-36(2)79(35)3)53-11-6-37(24-52(53)78-60(86)44-29-74-55(83)26-46(44)62(68,69)70)43-22-39(5-9-48(43)65)59(85)73-13-15-89-17-19-91-21-20-90-18-16-88-14-12-72-56(84)34-81-33-40(28-76-81)58-57(42-8-7-41(63)25-50(42)67)45(30-75-58)61(87)77-51(27-54(71)82)38-4-10-49(66)47(64)23-38/h4-11,22-26,28-30,33,35-36,51,75H,12-21,27,31-32,34H2,1-3H3,(H2,71,82)(H,72,84)(H,73,85)(H,74,83)(H,77,87)(H,78,86)/t35-,36+,51-/m0/s1
InChIKey: IEXYZXCDEBBCLL-YGQKNTHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6c(c(c[nH]6)C(=O)N[C@@H](CC(=O)N)c7ccc(c(c7)Cl)F)c8ccc(cc8F)Cl
ACDLabs 12.01FC(F)(F)C1=CC(=O)NC=C1C(=O)Nc1cc(ccc1N1CC(C)N(C)C(C)C1)c1cc(ccc1F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn1cc(cn1)c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F
CACTVS 3.385C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6[nH]cc(C(=O)N[C@@H](CC(N)=O)c7ccc(F)c(Cl)c7)c6c8ccc(Cl)cc8F
OpenEye OEToolkits 2.0.7CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6c(c(c[nH]6)C(=O)NC(CC(=O)N)c7ccc(c(c7)Cl)F)c8ccc(cc8F)Cl
CACTVS 3.385C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6[nH]cc(C(=O)N[CH](CC(N)=O)c7ccc(F)c(Cl)c7)c6c8ccc(Cl)cc8F
Name:N-{(1P)-5'-[(17-{(4P)-4-[(2P)-4-{[(1R)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-1H-pyrazol-1-yl}-16-oxo-3,6,9,12-tetraoxa-15-azaheptadecan-1-yl)carbamoyl]-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide;
OICR-40407
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).