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BioLiP

PDB CCD ID: LTI
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N4 O2 S2
InChI: InChI=1S/C16H18N4O2S2/c17-13(21)12-14(19-16(18)22)24-20-15(12)23-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7,11,20H,2,4,6,8H2,(H2,17,21)(H2,18,22)/b19-14-/t11-/m1/s1
InChIKey: BLCWVDAFBKECPI-PFMFLNCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCCCC2SC3=C(C(=NC(=O)N)SN3)C(=O)N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCCC[C@H]2SC3=C(/C(=N/C(=O)N)/SN3)C(=O)N
CACTVS 3.385NC(=O)N=C1SNC(=C1C(N)=O)S[CH]2CCCCc3ccccc23
CACTVS 3.385NC(=O)N=C1SNC(=C1C(N)=O)S[C@@H]2CCCCc3ccccc23
ACDLabs 12.01O=C(/N=C3\SNC(SC2c1ccccc1CCCC2)=C3C(=O)N)N
Name:(5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-carboxamide
ZINC: ZINC000103548884
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)(download the PDF file).
  • 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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