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BioLiP

PDB CCD ID: 8NH
Number of entries in BioLiP: 1
Chemical formula: C14 H12 Cl N3 O3
InChI: InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1c(Cl)c(ccc1N2C(=O)[CH]3[CH](O)CCN3C2=O)C#N
CACTVS 3.341Cc1c(Cl)c(ccc1N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)C#N
OpenEye OEToolkits 1.5.0Cc1c(ccc(c1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O
OpenEye OEToolkits 1.5.0Cc1c(ccc(c1Cl)C#N)N2C(=O)C3C(CCN3C2=O)O
ACDLabs 10.04N#Cc1ccc(c(c1Cl)C)N2C(=O)C3N(C2=O)CCC3O
Name:2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
ChEMBL: CHEMBL229264
DrugBank: DB07286
ZINC: ZINC000003938678
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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