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BioLiP

PDB CCD ID: CYF
Number of entries in BioLiP: 0
Chemical formula: C25 H23 N3 O7 S
InChI: InChI=1S/C25H23N3O7S/c26-19(24(27)32)10-36-11-22(31)28-12-1-4-15(18(7-12)25(33)34)23-16-5-2-13(29)8-20(16)35-21-9-14(30)3-6-17(21)23/h1-9,19,23,29-30H,10-11,26H2,(H2,27,32)(H,28,31)(H,33,34)/t19-/m0/s1
InChIKey: YQXANHSECNNVJK-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=O)CSC[C@@H](C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1NC(=O)CSCC(C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc4c2ccc(c4)O)O
CACTVS 3.341N[CH](CSCC(=O)Nc1ccc([CH]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(N)=O
ACDLabs 10.04O=C(N)C(N)CSCC(=O)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4
CACTVS 3.341N[C@@H](CSCC(=O)Nc1ccc([C@H]2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(N)=O
Name:5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC ACID
ZINC: ZINC000035264185
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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