SEQ2FUN

BioLiP

PDB CCD ID: U7K
Number of entries in BioLiP: 4
Chemical formula: C27 H29 N5 O2 S
InChI: InChI=1S/C27H29N5O2S/c1-27(34,18-29-26-32-12-4-7-19-5-3-9-23(35-26)24(19)32)25(33)31-15-13-30(14-16-31)22-8-2-6-20-17-28-11-10-21(20)22/h2-3,5-6,8-11,17,34H,4,7,12-16,18H2,1H3/b29-26+/t27-/m0/s1
InChIKey: QZFUDKGJJOEDLX-PTRKPBRWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CN=C1N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5ccnc6)O
OpenEye OEToolkits 2.0.7C[C@](C/N=C/1\N2CCCc3c2c(ccc3)S1)(C(=O)N4CCN(CC4)c5cccc6c5ccnc6)O
CACTVS 3.385C[C@](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56
CACTVS 3.385C[C](O)(CN=C1Sc2cccc3CCCN1c23)C(=O)N4CCN(CC4)c5cccc6cnccc56
Name:(E)-3-((5,6-dihydro-2H,4H-thiazolo[5,4,3-ij]quinolin-2-ylidene)amino)-2-hydroxy-1-(4-(isoquinolin-5-yl)piperazin-1-yl)-2-methylpropan-1-one;
(2~{S})-1-(4-isoquinolin-5-ylpiperazin-1-yl)-2-methyl-2-oxidanyl-3-[(~{E})-3-thia-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-2-ylideneamino]propan-1-one
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).