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BioLiP

PDB CCD ID: R59
Number of entries in BioLiP: 2
Chemical formula: C15 H18 N2 O3 S
InChI: InChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9-,13+/m1/s1
InChIKey: ZOUTYVWHWSUKPL-RNCFNFMXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
OpenEye OEToolkits 2.0.6C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.385C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.385C[CH](CS)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(O)=O
Name:(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid
ChEMBL: CHEMBL4169182
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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