SEQ2FUN

BioLiP

PDB CCD ID: L7G
Number of entries in BioLiP: 4
Chemical formula: C23 H31 N5 O3 S2
InChI: InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-16(6-4-5-9-32)11-18(29)25-12-17-10-15(7-8-24-17)21-28-23(3,13-33-21)22(31)27-19/h4,6-8,10,14,16,19,32H,5,9,11-13H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/b6-4+/t16-,19+,23+/m1/s1
InChIKey: KTHSULHRWFVWHD-GZGVDZSUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH]1NC(=O)[C]2(C)CSC(=N2)c3ccnc(CNC(=O)C[CH](NC1=O)C=CCCS)c3
CACTVS 3.385CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3ccnc(CNC(=O)C[C@H](NC1=O)/C=C/CCS)c3
OpenEye OEToolkits 1.7.6CC(C)[C@H]1C(=O)N[C@@H](CC(=O)NCc2cc(ccn2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS
OpenEye OEToolkits 1.7.6CC(C)C1C(=O)NC(CC(=O)NCc2cc(ccn2)C3=NC(CS3)(C(=O)N1)C)C=CCCS
ACDLabs 12.01O=C2NCc1nccc(c1)C3=NC(C(=O)NC(C(=O)NC(/C=C/CCS)C2)C(C)C)(C)CS3
Name:(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
ChEMBL: CHEMBL3593415
ZINC: ZINC000230838965
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).