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BioLiP

PDB CCD ID: XCB
Number of entries in BioLiP: 1
Chemical formula: C27 H25 Cl N2 O6 S
InChI: InChI=1S/C27H25ClN2O6S/c1-15(36-27(33)17-8-6-16(13-29)7-9-17)20-4-3-5-21-23(25(26(31)32)30-24(20)21)18-10-11-19(22(28)12-18)14-37(2,34)35/h3-12,15,30H,13-14,29H2,1-2H3,(H,31,32)/t15-/m0/s1
InChIKey: XWLZXMNTBNSDQV-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OC(=O)c4ccc(cc4)CN
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OC(=O)c4ccc(cc4)CN
CACTVS 3.385C[CH](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
Name:7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
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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