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BioLiP

PDB CCD ID: FR5
Number of entries in BioLiP: 1
Chemical formula: C27 H29 N7 O3
InChI: InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1
InChIKey: MBHAURHGCAJBCN-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cn1c(CCC(=O)Nc2ccc3ccn(CC[CH](CO)n4cnc(c4)C(N)=O)c3c2)nc5ccccc15
OpenEye OEToolkits 1.5.0Cn1c2ccccc2nc1CCC(=O)Nc3ccc4ccn(c4c3)CCC(CO)n5cc(nc5)C(=O)N
CACTVS 3.341Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)nc5ccccc15
OpenEye OEToolkits 1.5.0Cn1c2ccccc2nc1CCC(=O)Nc3ccc4ccn(c4c3)CC[C@H](CO)n5cc(nc5)C(=O)N
ACDLabs 10.04O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCc4nc5ccccc5n4C
Name:1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE;
FR235999
ChEMBL: CHEMBL93280
ZINC: ZINC000002047652
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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