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BioLiP

PDB CCD ID: CQH
Number of entries in BioLiP: 4
Chemical formula: C26 H29 N3 O4 S
InChI: InChI=1S/C26H29N3O4S/c1-4-7-18-8-5-6-9-20(18)27-24(31)21(14-16(2)3)28-23(30)19-12-10-17(11-13-19)15-22-25(32)29-26(33)34-22/h5-6,8-13,16,21H,4,7,14-15H2,1-3H3,(H2-,27,28,29,30,31,32,33)/t21-/m0/s1
InChIKey: NWLPQCZZJXMUOM-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2)CC3=[S+]C(=O)N=C3[O-]
CACTVS 3.385CCCc1ccccc1NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(CC3=[S+]C(=O)N=C3[O-])cc2
OpenEye OEToolkits 2.0.6CCCc1ccccc1NC(=O)C(CC(C)C)NC(=O)c2ccc(cc2)CC3=[S+]C(=O)N=C3[O-]
CACTVS 3.385CCCc1ccccc1NC(=O)[CH](CC(C)C)NC(=O)c2ccc(CC3=[S+]C(=O)N=C3[O-])cc2
Name:5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate
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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