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BioLiP Library

PDB CCD ID: 7CP
Number of entries in BioLiP: 2
Chemical formula: C18 H18 Cl2 N4 O
InChI: InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1
InChIKey: XGUIMGJMQKZRGM-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[CH]2C#N
OpenEye OEToolkits 1.5.0Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CCN(CC4)C
OpenEye OEToolkits 1.5.0Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4([C@@H]3C#N)CCN(CC4)C
ACDLabs 10.04N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3
CACTVS 3.341CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4c3[C@H]2C#N
Name:(4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
DrugBank: DB07242
ZINC: ZINC000024963803
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)(download the PDF file).
  • 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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