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BioLiP

PDB CCD ID: I4I
Number of entries in BioLiP: 3
Chemical formula: C26 H32 N4 O8
InChI: InChI=1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22-/m1/s1
InChIKey: ZCNHOXIPSWXQHI-PMWBZGJESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)[C@H](OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O)Cc3cccnc3)O
CACTVS 3.370CC(C)[CH]1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3ncccc3O)[CH](C)OC1=O
OpenEye OEToolkits 1.7.6CC1C(C(NC(=O)C(C(OC(=O)C(OC1=O)C(C)C)C)NC(=O)c2c(cccn2)O)Cc3cccnc3)O
CACTVS 3.370CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O
ACDLabs 12.01O=C1OC(C(C(=O)NC(C(O)C(C(=O)OC1C(C)C)C)Cc2cccnc2)NC(=O)c3ncccc3O)C
Name:3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide
ChEMBL: CHEMBL2323583
ZINC: ZINC000095581126
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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