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BioLiP

PDB CCD ID: 3Y4
Number of entries in BioLiP: 1
Chemical formula: C29 H26 Cl2 N8 O3
InChI: InChI=1S/C29H26Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1
InChIKey: QPRIEKZFCOMXST-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)Nc1ccc(cc1)c2c(Cl)nc(n2)C(NC(=O)CCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5
OpenEye OEToolkits 1.9.2COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3ccccc3)NC(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5
OpenEye OEToolkits 1.9.2COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(Cc3ccccc3)NC(=O)CCc4cc(ccc4n5cnnn5)Cl)Cl
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)CCc4cc(Cl)ccc4n5cnnn5
Name:methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
ChEMBL: CHEMBL3398640
ZINC: ZINC000117532729
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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