SEQ2FUN

BioLiP

PDB CCD ID: RVS
Number of entries in BioLiP: 2
Chemical formula: C22 H23 N3 O4
InChI: InChI=1S/C22H23N3O4/c26-20(14-5-8-15(9-6-14)23-22(29)24-16-10-11-16)25-19-17-4-2-1-3-13(17)7-12-18(19)21(27)28/h1-6,8-9,16,18-19H,7,10-12H2,(H,25,26)(H,27,28)(H2,23,24,29)/t18-,19+/m0/s1
InChIKey: BJZXTCJBAZHJRX-RBUKOAKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CCC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC[C@@H]([C@@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
CACTVS 3.385OC(=O)[CH]1CCc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
ACDLabs 12.01O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CCC1C(=O)O
CACTVS 3.385OC(=O)[C@H]1CCc2ccccc2[C@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
Name:(1S,2S)-1-[4-(cyclopropylcarbamamido)benzamido]-1,2,3,4-tetrahydronaphthalene-2-carboxylic 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).