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BioLiP

PDB CCD ID: TUK
Number of entries in BioLiP: 0
Chemical formula: C18 H22 N4 O3 S
InChI: InChI=1S/C18H22N4O3S/c1-26-7-6-13(19)17-21-15(18(25)22(17)10-16(23)24)8-11-9-20-14-5-3-2-4-12(11)14/h2-5,9,13,17,20H,6-8,10,19H2,1H3,(H,23,24)/t13-,17-/m0/s1
InChIKey: SKQKCQNQSMQAEW-GUYCJALGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSCC[C@@H](C1N=C(C(=O)N1CC(=O)O)Cc2c[nH]c3c2cccc3)N
CACTVS 3.385CSCC[CH](N)[CH]1N=C(Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.7CSCCC(C1N=C(C(=O)N1CC(=O)O)Cc2c[nH]c3c2cccc3)N
CACTVS 3.385CSCC[C@H](N)[C@H]1N=C(Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
Name:2-[2-[(1~{S})-1-azanyl-3-methylsulfanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanylidene-2~{H}-imidazol-1-yl]ethanal
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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