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BioLiP

PDB CCD ID: NDV
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N3 O4 S
InChI: InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12+,14+/m1/s1
InChIKey: WHAIWIUXAXKSOT-NMKXLXIOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)N)C(=O)O)C
OpenEye OEToolkits 1.7.0CC1([C@@H](N[C@@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O)C
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C=O
CACTVS 3.370CC1(C)S[C@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O
Name:(2S,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
ZINC: ZINC000095921040
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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