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BioLiP

PDB CCD ID: X1V
Number of entries in BioLiP: 5
Chemical formula: C26 H32 Cl N5 O5 S3
InChI: InChI=1S/C26H32ClN5O5S3/c1-15(2)22-26(37)29-13-16-4-3-5-17(12-16)23(34)31-18(14-30-25(36)19-6-7-20(27)40-19)24(35)28-9-11-39-38-10-8-21(33)32-22/h3-7,12,15,18,22H,8-11,13-14H2,1-2H3,(H,28,35)(H,29,37)(H,30,36)(H,31,34)(H,32,33)/t18-,22+/m0/s1
InChIKey: YNRUDSNJNOWNHB-PGRDOPGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@@H]1C(=O)NCc2cccc(c2)C(=O)N[C@H](C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl
CACTVS 3.385CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3
OpenEye OEToolkits 2.0.7CC(C)C1C(=O)NCc2cccc(c2)C(=O)NC(C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl
CACTVS 3.385CC(C)[CH]1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3
Name:5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide;
macrocycle X1vE;
5-chloro-N-[[(4S,15R)-15-isopropyl-2,5,13,16-tetraoxo-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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