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BioLiP

PDB CCD ID: FR9
Number of entries in BioLiP: 1
Chemical formula: C24 H26 N6 O3
InChI: InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
InChIKey: KCCUBLLGAMGDJL-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)Nc2ccc3ccn(c3c2)CCC(CO)n4cc(nc4)C(=O)N
CACTVS 3.341NC(=O)c1cn(cn1)[C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc23
ACDLabs 10.04O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)NCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)Nc2ccc3ccn(c3c2)CC[C@H](CO)n4cc(nc4)C(=O)N
CACTVS 3.341NC(=O)c1cn(cn1)[CH](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc23
Name:1-[(1R)-3-(6-{[(BENZYLAMINO)CARBONYL]AMINO}-1H-INDOL-1-YL)-1-(HYDROXYMETHYL)PROPYL]-1H-IMIDAZOLE-4-CARBOXAMIDE;
FR236913
ChEMBL: CHEMBL125386
DrugBank: DB02830
ZINC: ZINC000012502694
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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