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BioLiP

PDB CCD ID: 2S8
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N2 O4
InChI: InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
InChIKey: AWVCKFLATUTBCX-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)OC(=O)NCCCCCC[CH](C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.341CC(C)(C)OC(=O)NCCCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12
ACDLabs 10.04O=C(OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NCCCCCCC(c1c[nH]c2c1cccc2)C(=O)O
Name:(2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
DrugBank: DB06982
ZINC: ZINC000053683754
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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