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BioLiP

PDB CCD ID: PI4
Number of entries in BioLiP: 2
Chemical formula: C28 H43 N5 O6
InChI: InChI=1S/C28H43N5O6/c1-28(2,3)32-27(38)22-7-4-5-13-33(22)17-23(34)20-15-18-9-11-19(12-10-18)39-14-6-8-25(36)30-21(16-24(29)35)26(37)31-20/h9-12,20-23,34H,4-8,13-17H2,1-3H3,(H2,29,35)(H,30,36)(H,31,37)(H,32,38)/t20-,21-,22-,23+/m0/s1
InChIKey: GHEDXAXQQMZPLE-CWBXHPNXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)[C@@H]1CCCC[N@]1C[C@H]([C@@H]2Cc3ccc(cc3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
CACTVS 3.341CC(C)(C)NC(=O)[CH]1CCCCN1C[CH](O)[CH]2Cc3ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N2)cc3
OpenEye OEToolkits 1.5.0CC(C)(C)NC(=O)C1CCCCN1CC(C2Cc3ccc(cc3)OCCCC(=O)NC(C(=O)N2)CC(=O)N)O
ACDLabs 10.04O=C(NC(C)(C)C)C1N(CCCC1)CC(O)C3NC(=O)C(NC(=O)CCCOc2ccc(cc2)C3)CC(=O)N
CACTVS 3.341CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@@H]2Cc3ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N2)cc3
Name:1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL]-PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE;
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 4
ZINC: ZINC000014954120
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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