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BioLiP

PDB CCD ID: 14M
Number of entries in BioLiP: 2
Chemical formula: C22 H33 N3 O3 S
InChI: InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
InChIKey: NCDZABJPWMBMIQ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCSc1c(ccc(n1)N2CCCC(C2)CC(=O)O)C(=O)NC3CCCCC3
OpenEye OEToolkits 1.7.6CCCSc1c(ccc(n1)N2CCC[C@H](C2)CC(=O)O)C(=O)NC3CCCCC3
ACDLabs 12.01O=C(O)CC3CCCN(c2nc(SCCC)c(C(=O)NC1CCCCC1)cc2)C3
CACTVS 3.370CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[CH](C3)CC(O)=O
CACTVS 3.370CCCSc1nc(ccc1C(=O)NC2CCCCC2)N3CCC[C@H](C3)CC(O)=O
Name:{(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid
ChEMBL: CHEMBL2153191
DrugBank: DB14875
ZINC: ZINC000095575356
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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