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BioLiP

PDB CCD ID: KKI
Number of entries in BioLiP: 3
Chemical formula: C21 H23 N5 O
InChI: InChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1
InChIKey: ZOCRTPMGIHWFKT-RTBURBONSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2C[C@@H](NC2)C(=O)N3CCN(CC3)c4c(cccn4)C#N
CACTVS 3.385O=C([C@H]1C[C@H](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC(NC2)C(=O)N3CCN(CC3)c4c(cccn4)C#N
Name:2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
ChEMBL: CHEMBL5208116
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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