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BioLiP

PDB CCD ID: Y5H
Number of entries in BioLiP: 1
Chemical formula: C22 H28 Cl N4 O3 S
InChI: InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-14-6-4-9-25(14)19(18(17)22(26)29)13-12-30-20(24-13)15-7-8-16(23)31-15/h7-8,12,14,17-19H,4-6,9-11H2,1-3H3/q+1/t14-,17-,18-,19-/m0/s1
InChIKey: JCNHSXPHCSYYCR-QZHFEQFPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4coc(n4)c5ccc(s5)Cl
OpenEye OEToolkits 1.6.1C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4coc(n4)c5ccc(s5)Cl
CACTVS 3.352C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4coc(n4)c5sc(Cl)cc5
CACTVS 3.352C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4coc(n4)c5sc(Cl)cc5
Name:3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
ChEMBL: CHEMBL4294106
ZINC: ZINC000082874039
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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