SEQ2FUN

BioLiP

PDB CCD ID: CM9
Number of entries in BioLiP: 1
Chemical formula: C18 H27 N3 O2 S
InChI: InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1
InChIKey: OCZKGSPGDOPDAI-LZWOXQAQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CSCC[C@H](NC(=O)[C@@H]1CC[C@H](C)CC1)C(=O)Nc2ccncc2
CACTVS 3.341CSCC[CH](NC(=O)[CH]1CC[CH](C)CC1)C(=O)Nc2ccncc2
OpenEye OEToolkits 1.5.0CC1CCC(CC1)C(=O)N[C@@H](CCSC)C(=O)Nc2ccncc2
OpenEye OEToolkits 1.5.0CC1CCC(CC1)C(=O)NC(CCSC)C(=O)Nc2ccncc2
ACDLabs 10.04O=C(Nc1ccncc1)C(NC(=O)C2CCC(C)CC2)CCSC
Name:CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
DrugBank: DB07569
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).