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BioLiP

PDB CCD ID: 0YS
Number of entries in BioLiP: 2
Chemical formula: C18 H21 Cl2 N3 O9
InChI: InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1
InChIKey: AJQRDRIPQOAJCM-BWOKQULHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cc(c(c1Cl)O)Cl)C(=O)NC(CC2CCC(N2)(C(C(C(=O)O)N)O)C(=O)O)C(=O)O
CACTVS 3.370N[C@H]([C@H](O)[C@]1(CC[C@H](C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)N1)C(O)=O)C(O)=O
CACTVS 3.370N[CH]([CH](O)[C]1(CC[CH](C[CH](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)N1)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2
OpenEye OEToolkits 1.7.6c1c(cc(c(c1Cl)O)Cl)C(=O)N[C@@H](C[C@H]2CC[C@@](N2)([C@H]([C@H](C(=O)O)N)O)C(=O)O)C(=O)O
Name:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline;
(-)-kaitocephalin
ZINC: ZINC000004394272
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).
  • 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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