SEQ2FUN

BioLiP

PDB CCD ID: A1C3I
Number of entries in BioLiP: 6
Chemical formula: C13 H16 N2 O5 S
InChI: InChI=1S/C13H16N2O5S/c1-6(16)9(11(17)18)13(2)3-8(10(15-13)12(19)20)21-7-4-14-5-7/h3-4,6-7,9,16H,5H2,1-2H3,(H,17,18)(H,19,20)/t6-,7+,9+,13-/m1/s1
InChIKey: BNQPVMFRHIJZIS-IOALNURASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C(C(=O)O)C1(C=C(C(=N1)C(=O)O)SC2CN=C2)C)O
CACTVS 3.385C[C@@H](O)[C@@H](C(O)=O)[C@@]1(C)C=C(S[C@@H]2CN=C2)C(=N1)C(O)=O
CACTVS 3.385C[CH](O)[CH](C(O)=O)[C]1(C)C=C(S[CH]2CN=C2)C(=N1)C(O)=O
ACDLabs 14.52CC1(C=C(SC2C=NC2)C(=N1)C(=O)O)C(C(O)C)C(=O)O
OpenEye OEToolkits 3.1.0.0C[C@H]([C@@H](C(=O)O)[C@]1(C=C(C(=N1)C(=O)O)S[C@@H]2CN=C2)C)O
Name:(2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S)-2,3-dihydroazet-3-yl]sulfanyl}-2-methyl-2H-pyrrole-5-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).