SEQ2FUN

BioLiP

PDB CCD ID: EWS
Number of entries in BioLiP: 2
Chemical formula: C21 H22 Br Cl N3 O
InChI: InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1
InChIKey: GGXKHDYKPGTZBA-DLBZAZTESA-O
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(C[CH]2C[CH](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1
ACDLabs 12.01C3(NC(=O)c1c2cc(ccc2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1CC2CC(CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl
CACTVS 3.385Clc1ccc(C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1
Name:(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
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).