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BioLiP

PDB CCD ID: I7N
Number of entries in BioLiP: 4
Chemical formula: C24 H22 N2 O11 S
InChI: InChI=1S/C24H22N2O11S/c27-17(28)9-15(24(34)35)25-23(33)11-4-3-7-26(10-11)38(36,37)16-8-14-18(22(32)21(16)31)20(30)13-6-2-1-5-12(13)19(14)29/h1-2,5-6,8,11,15,31-32H,3-4,7,9-10H2,(H,25,33)(H,27,28)(H,34,35)/t11-,15+/m1/s1
InChIKey: HWQZQOYBMBRIAX-ABAIWWIYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC[C@H](C4)C(=O)N[C@@H](CC(=O)O)C(=O)O
CACTVS 3.385OC(=O)C[CH](NC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
CACTVS 3.385OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)NC(CC(=O)O)C(=O)O
ACDLabs 12.01O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)NC(CC(=O)O)C(=O)O
Name:N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid
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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