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BioLiP

PDB CCD ID: V9V
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N4 O6 S2
InChI: InChI=1S/C19H20N4O6S2/c20-19-22-15(26)11-8-10(31-17(11)23-19)3-1-2-9-4-6-13(30-9)16(27)21-12(18(28)29)5-7-14(24)25/h4,6,8,12H,1-3,5,7H2,(H,21,27)(H,24,25)(H,28,29)(H3,20,22,23,26)/t12-/m0/s1
InChIKey: VCNJYHGDMDELAI-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21C(NC(=Nc1sc(c2)CCCc3ccc(C(NC(CCC(=O)O)C(=O)O)=O)s3)N)=O
OpenEye OEToolkits 2.0.7c1cc(sc1CCCc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2sc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
CACTVS 3.385NC1=Nc2sc(CCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(sc1CCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Name:N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid
ChEMBL: CHEMBL4790375
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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