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BioLiP

PDB CCD ID: REC
Number of entries in BioLiP: 4
Chemical formula: C15 H21 N3 O7 S
InChI: InChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1
InChIKey: JGKXEMYIHDYWCZ-JFUSQASVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCCCC(=O)NC(C(=O)O)C1N=C(\C(=C)CS1)C(=O)O
OpenEye OEToolkits 1.5.0C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCCC[C@H](C(=O)O)N
OpenEye OEToolkits 1.5.0C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)CCCCC(C(=O)O)N
CACTVS 3.341N[CH](CCCCC(=O)N[CH]([CH]1SCC(=C)C(=N1)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.341N[C@H](CCCCC(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(O)=O)C(O)=O)C(O)=O
Name:CEPHALOSPORIN;
(2R)-2-[(R)-{[(6R)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxy lic acid
ChEMBL: CHEMBL1235646
ZINC: ZINC000058651052
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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