SEQ2FUN

BioLiP

PDB CCD ID: E0N
Number of entries in BioLiP: 1
Chemical formula: C18 H23 Cl N2 O3
InChI: InChI=1S/C18H23ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6,10H2,1H3,(H,20,22)(H,23,24)/t15-,16-/m1/s1
InChIKey: CURRXVCCZQBGQB-HZPDHXFCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1[C@H](Cc2cc(Cl)ccc12)C(=O)N[C@H](C3CCCCC3)C(O)=O
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2CC1C(=O)NC(C3CCCCC3)C(=O)O)Cl
CACTVS 3.385CN1[CH](Cc2cc(Cl)ccc12)C(=O)N[CH](C3CCCCC3)C(O)=O
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2C[C@@H]1C(=O)N[C@H](C3CCCCC3)C(=O)O)Cl
Name:(2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid
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).