SEQ2FUN

BioLiP

PDB CCD ID: A1B0X
Number of entries in BioLiP: 2
Chemical formula: C66 H75 Cl2 F6 N9 O13
InChI: InChI=1S/C66H75Cl2F6N9O13/c1-40-38-83(39-41(2)82(40)3)58-12-6-42(32-57(58)81-64(88)48-36-79-61(86)34-50(48)66(72,73)74)47-30-44(5-9-52(47)69)63(87)77-15-17-91-19-21-93-23-25-95-27-29-96-28-26-94-24-22-92-20-18-90-16-14-76-60(85)13-11-55-62(46-8-7-45(67)33-54(46)71)49(37-78-55)65(89)80-56(35-59(75)84)43-4-10-53(70)51(68)31-43/h4-13,30-33,36-37,40-41,56,78H,14-29,34-35,38-39H2,1-3H3,(H2,75,84)(H,76,85)(H,77,87)(H,80,89)(H,81,88)/b13-11+/t40-,41+,56-/m0/s1
InChIKey: KZMCNBGJMHJDSL-DUFOJSKJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl
CACTVS 3.385C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F
CACTVS 3.385C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5[nH]cc(C(=O)N[CH](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F
ACDLabs 14.52Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c1c[NH]c(/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c2cc(c(F)cc2)c2ccc(N3CC(C)N(C)C(C)C3)c(NC(=O)C=3C=NC(=O)CC=3C(F)(F)F)c2)c1c1ccc(Cl)cc1F
OpenEye OEToolkits 3.1.0.0CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=C(CC(=O)N=C3)C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5c(c(c[nH]5)C(=O)NC(CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl
Name:N-{(1P)-5'-({(26E)-27-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-25-oxo-3,6,9,12,15,18,21-heptaoxa-24-azaheptacos-26-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-5,6-dihydropyridine-3-carboxamide
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).