SEQ2FUN

BioLiP

PDB CCD ID: L00
Number of entries in BioLiP: 1
Chemical formula: C26 H35 Cl N6 O4 S
InChI: InChI=1S/C26H35ClN6O4S/c1-17-13-19(17)16-33(11-12-36-4)21-14-20(22(27)23(29-21)32(3)38(5,34)35)24-30-31-25(37-24)26(2,28)15-18-9-7-6-8-10-18/h6-10,14,17,19H,11-13,15-16,28H2,1-5H3/t17-,19+,26+/m0/s1
InChIKey: NIFMMESJJLKLHP-BNJIMDBKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC1CN(CCOC)c2cc(c(c(n2)N(C)S(=O)(=O)C)Cl)c3nnc(o3)C(C)(Cc4ccccc4)N
ACDLabs 10.04O=S(=O)(N(c2nc(N(CC1CC1C)CCOC)cc(c2Cl)c3nnc(o3)C(N)(C)Cc4ccccc4)C)C
OpenEye OEToolkits 1.5.0C[C@H]1C[C@@H]1CN(CCOC)c2cc(c(c(n2)[N@](C)S(=O)(=O)C)Cl)c3nnc(o3)[C@@](C)(Cc4ccccc4)N
CACTVS 3.341COCCN(C[C@H]1C[C@@H]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C@](C)(N)Cc4ccccc4
CACTVS 3.341COCCN(C[CH]1C[CH]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C](C)(N)Cc4ccccc4
Name:(2R)-2-(5-{3-chloro-6-((2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino)-2-[methyl(methylsulfonyl)amino]pyrid in-4-yl}-1,3,4-oxadiazol-2-yl)-1-phenylpropan-2-amine;
N-(4-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-3-CHLORO-6-[(2-METHOXYETHYL){[(1S,2S)-2-METHYLCYCLO PROPYL]METHYL}AMINO]PYRIDIN-2-YL)-N-METHYLMETHANESULFONAMIDE
ChEMBL: CHEMBL1088070
ZINC: ZINC000016052258
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).