BioLiP

PDB

BioLiP

PDB CCD ID:

PI3

Number of entries in BioLiP:

Chemical formula:

C24 H39 N3 O4

InChI:

InChI=1S/C24H39N3O4/c1-16(2)11-12-25-15-21(28)20-14-18-7-9-19(10-8-18)31-13-5-6-22(29)27-23(17(3)4)24(30)26-20/h7-10,16-17,20-21,23,25,28H,5-6,11-15H2,1-4H3,(H,26,30)(H,27,29)/t20-,21+,23-/m0/s1

InChIKey:

IUDJFSQFSQZRNP-XJUOHMSHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CCNCC(C1Cc2ccc(cc2)OCCCC(=O)NC(C(=O)N1)C(C)C)O
CACTVS 3.341	CC(C)CCNC[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
OpenEye OEToolkits 1.5.0	CC(C)CCNC[C@H]([C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](C(=O)N1)C(C)C)O
ACDLabs 10.04	O=C1NC(C(O)CNCCC(C)C)Cc2ccc(OCCCC(=O)NC1C(C)C)cc2
CACTVS 3.341	CC(C)CCNC[CH](O)[CH]1Cc2ccc(OCCCC(=O)N[CH](C(C)C)C(=O)N1)cc2

Name:

11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL]-8-ISOPROPYL-2-OXA-7,10- DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14-TRIENE-6,9-DIONE;
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 3

ZINC:

ZINC000008577179

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).