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BioLiP

PDB CCD ID: D17
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N3 O6 S2
InChI: InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-11-/t17-/m0/s1
InChIKey: ISIOCNFLEMFKTN-PBXDPIQXSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1C(\SC(=S)N1)=C\c3ccc(NCc2cc(C(=O)NC(C(=O)O)CCC(=O)O)ccc2)cc3
OpenEye OEToolkits 1.6.1c1cc(cc(c1)C(=O)NC(CCC(=O)O)C(=O)O)CNc2ccc(cc2)C=C3C(=O)NC(=S)S3
CACTVS 3.352OC(=O)CC[C@H](NC(=O)c1cccc(CNc2ccc(cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(cc(c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2ccc(cc2)\C=C/3\C(=O)NC(=S)S3
CACTVS 3.352OC(=O)CC[CH](NC(=O)c1cccc(CNc2ccc(cc2)C=C3SC(=S)NC3=O)c1)C(O)=O
Name:N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutamic acid
ZINC: ZINC000058661048
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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