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BioLiP

PDB CCD ID: I2S
Number of entries in BioLiP: 0
Chemical formula: C24 H20 Cl N3 O3 S
InChI: InChI=1S/C24H20ClN3O3S/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16/h2-9,12,14,26H,10-11,13H2,1H3/b27-21-
InChIKey: YHPTUFIYXZJEEX-MEFGMAGPSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=C\C(=N\Cc4ccc(Cl)cc4)C(=O)c1c32
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)n2cc3c4c2C(=O)C(=NCc5ccc(cc5)Cl)C=C4NCC3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)n2cc3c4c2C(=O)/C(=N\Cc5ccc(cc5)Cl)/C=C4NCC3
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)n2cc3CCNC4=CC(=NCc5ccc(Cl)cc5)C(=O)c2c34
Name:(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
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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