BioLiP

PDB

BioLiP

PDB CCD ID:

PI2

Number of entries in BioLiP:

Chemical formula:

C23 H36 N4 O5

InChI:

InChI=1S/C23H36N4O5/c1-15(2)9-10-25-14-20(28)18-12-16-5-7-17(8-6-16)32-11-3-4-22(30)26-19(13-21(24)29)23(31)27-18/h5-8,15,18-20,25,28H,3-4,9-14H2,1-2H3,(H2,24,29)(H,26,30)(H,27,31)/t18-,19-,20+/m0/s1

InChIKey:

SCRDVDSVEKGWGQ-SLFFLAALSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)CCNCC(C1Cc2ccc(cc2)OCCCC(=O)NC(C(=O)N1)CC(=O)N)O
ACDLabs 10.04	O=C1NC(C(O)CNCCC(C)C)Cc2ccc(OCCCC(=O)NC1CC(=O)N)cc2
OpenEye OEToolkits 1.5.0	CC(C)CCNC[C@H]([C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](C(=O)N1)CC(=O)N)O
CACTVS 3.341	CC(C)CCNC[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2
CACTVS 3.341	CC(C)CCNC[CH](O)[CH]1Cc2ccc(OCCCC(=O)N[CH](CC(N)=O)C(=O)N1)cc2

Name:

2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO)-ETHYL] -6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2]HEPTADECA- 1(16),13(17),14-TRIEN-8-YL}-ACETAMIDE;
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 2

ZINC:

ZINC000031260358

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).