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BioLiP

PDB CCD ID: 77U
Number of entries in BioLiP: 1
Chemical formula: C13 H15 Cl N2 O
InChI: InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
InChIKey: SSTNLJGXVPIZND-CABZTGNLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1[C@@H](O)CCN1c2ccc(C#N)c(Cl)c2C
OpenEye OEToolkits 2.0.6Cc1c(ccc(c1Cl)C#N)N2CCC(C2C)O
OpenEye OEToolkits 2.0.6Cc1c(ccc(c1Cl)C#N)N2CC[C@@H]([C@@H]2C)O
CACTVS 3.385C[CH]1[CH](O)CCN1c2ccc(C#N)c(Cl)c2C
ACDLabs 12.01C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C
Name:2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
ChEMBL: CHEMBL4090028
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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