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BioLiP

PDB CCD ID: 51Y
Number of entries in BioLiP: 1
Chemical formula: C14 H17 Cl N2 O
InChI: InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1
InChIKey: CXFSVKGROITHRY-TZMCWYRMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O
CACTVS 3.385Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N
CACTVS 3.385Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N
ACDLabs 12.01c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C
OpenEye OEToolkits 1.9.2Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)O
Name:2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile
ChEMBL: CHEMBL3764185
ZINC: ZINC000145331839
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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