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BioLiP Library

PDB CCD ID: 6YT
Number of entries in BioLiP: 6
Chemical formula: C15 H15 N3 O4 S
InChI: InChI=1S/C15H15N3O4S/c19-12-5-3-7-17-13(12)14(20)18-11(15(21)22)9-23-8-10-4-1-2-6-16-10/h1-7,11,19H,8-9H2,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKey: KMBXCWNZAPWGKZ-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](CSCc1ccccn1)NC(=O)c2ncccc2O
CACTVS 3.385OC(=O)[C@H](CSCc1ccccn1)NC(=O)c2ncccc2O
ACDLabs 12.01O=C(c1ncccc1O)NC(C(=O)O)CSCc2ncccc2
OpenEye OEToolkits 1.9.2c1ccnc(c1)CSC[C@@H](C(=O)O)NC(=O)c2c(cccn2)O
OpenEye OEToolkits 1.9.2c1ccnc(c1)CSCC(C(=O)O)NC(=O)c2c(cccn2)O
Name:N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine
ZINC: ZINC000098208557
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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