SEQ2FUN

BioLiP

PDB CCD ID: 2VF
Number of entries in BioLiP: 2
Chemical formula: C15 H15 Cl N2 O3
InChI: InChI=1S/C15H15ClN2O3/c16-9-2-4-12-11(6-9)10-3-1-8(15(20)21)5-13(10)18(12)7-14(17)19/h2,4,6,8H,1,3,5,7H2,(H2,17,19)(H,20,21)/t8-/m1/s1
InChIKey: WEITVQPGVPEPAZ-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C3CCc2c1c(ccc(Cl)c1)n(c2C3)CC(=O)N
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c(n2CC(=O)N)CC(CC3)C(=O)O
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c(n2CC(=O)N)C[C@@H](CC3)C(=O)O
CACTVS 3.385NC(=O)Cn1c2C[C@@H](CCc2c3cc(Cl)ccc13)C(O)=O
CACTVS 3.385NC(=O)Cn1c2C[CH](CCc2c3cc(Cl)ccc13)C(O)=O
Name:(2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
ChEMBL: CHEMBL3577274
ZINC: ZINC000098208316
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).