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BioLiP

PDB CCD ID: 4CE
Number of entries in BioLiP: 1
Chemical formula: C30 H28 Cl2 N10 O4
InChI: InChI=1S/C30H28Cl2N10O4/c1-40-8-10-41(11-9-40)27(46)14-22(35-25(44)7-3-17-12-19(31)4-6-23(17)42-16-33-38-39-42)30-36-28(29(32)37-30)18-2-5-21-20(13-18)24(43)15-26(45)34-21/h2-7,12-13,15-16,22H,8-11,14H2,1H3,(H,35,44)(H,36,37)(H2,34,43,45)/b7-3+/t22-/m0/s1
InChIKey: NBMJTOOHXJGJNZ-RJOTYRNVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)C[C@H](NC(=O)\C=C\c2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5
CACTVS 3.385CN1CCN(CC1)C(=O)C[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4[nH]c(Cl)c(n4)c5ccc6NC(=O)C=C(O)c6c5
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)CC(c2[nH]c(c(n2)c3ccc4c(c3)C(=CC(=O)N4)O)Cl)NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)C(=CC(=O)N4)O)Cl)NC(=O)/C=C/c5cc(ccc5n6cnnn6)Cl
ACDLabs 12.01c1c(ccc2NC(C=C(c12)O)=O)c3c(nc(n3)C(NC(C=[C@H]c4cc(ccc4n5cnnn5)Cl)=O)CC(N6CCN(CC6)C)=O)Cl
Name:(2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide
ChEMBL: CHEMBL3580759
ZINC: ZINC000217356091
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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