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BioLiP

PDB CCD ID: Y11
Number of entries in BioLiP: 2
Chemical formula: C21 H35 N5 O3
InChI: InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKey: IRSOCWQJNYLTDD-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCC(CC1)(C#N)NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3
ACDLabs 10.04O=C(NC(C(=O)NC1(C#N)CCN(C)CC1)CC2CCCCC2)N3CCOCC3
CACTVS 3.341CN1CCC(CC1)(NC(=O)[CH](CC2CCCCC2)NC(=O)N3CCOCC3)C#N
OpenEye OEToolkits 1.5.0CN1CCC(CC1)(C#N)NC(=O)C(CC2CCCCC2)NC(=O)N3CCOCC3
CACTVS 3.341CN1CCC(CC1)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N3CCOCC3)C#N
Name:N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide
ChEMBL: CHEMBL1236882
DrugBank: DB08752
ZINC: ZINC000013918552
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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