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BioLiP

PDB CCD ID: 8R2
Number of entries in BioLiP: 1
Chemical formula: C18 H17 N5 O3
InChI: InChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1
InChIKey: COLOVWUHIINYEF-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)C(CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N
ACDLabs 12.01O=C(Nc3ccc(Oc1cc2c(cc1)nc(c2C#N)N)cc3)C(N)CO
OpenEye OEToolkits 1.7.6c1cc(ccc1NC(=O)[C@H](CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N
CACTVS 3.385N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
CACTVS 3.385N[CH](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Name:(2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide
ChEMBL: CHEMBL3422654
ZINC: ZINC000034281222
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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