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BioLiP

PDB CCD ID: Y27
Number of entries in BioLiP: 6
Chemical formula: C14 H21 N3 O
InChI: InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N
CACTVS 3.341C[CH](N)[CH]1CC[CH](CC1)C(=O)Nc2ccncc2
OpenEye OEToolkits 1.5.0CC(C1CCC(CC1)C(=O)Nc2ccncc2)N
ACDLabs 10.04O=C(Nc1ccncc1)C2CCC(C(N)C)CC2
CACTVS 3.341C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2
Name:(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE
ChEMBL: CHEMBL559147
DrugBank: DB08756
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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