SEQ2FUN

BioLiP

PDB CCD ID: A1EQI
Number of entries in BioLiP: 1
Chemical formula: C23 H26 Cl F N4 O3
InChI: InChI=1S/C23H26ClFN4O3/c1-3-26-19-10-13(25)9-17-20(19)28-22(32)23(17,2)29-8-4-5-15(12-29)27-14-6-7-16(21(30)31)18(24)11-14/h6-7,9-11,15,26-27H,3-5,8,12H2,1-2H3,(H,28,32)(H,30,31)/t15-,23+/m1/s1
InChIKey: IVLYNRUVQRISEI-CMJOXMDJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNc1cc(cc2c1NC(=O)C2(C)N3CCCC(C3)Nc4ccc(c(c4)Cl)C(=O)O)F
CACTVS 3.385CCNc1cc(F)cc2c1NC(=O)[C]2(C)N3CCC[CH](C3)Nc4ccc(C(O)=O)c(Cl)c4
OpenEye OEToolkits 2.0.7CCNc1cc(cc2c1NC(=O)[C@@]2(C)N3CCC[C@H](C3)Nc4ccc(c(c4)Cl)C(=O)O)F
CACTVS 3.385CCNc1cc(F)cc2c1NC(=O)[C@@]2(C)N3CCC[C@H](C3)Nc4ccc(C(O)=O)c(Cl)c4
Name:2-chloranyl-4-[[(3R)-1-[(3S)-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]amino]benzoic 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).