BioLiP

PDB

BioLiP

PDB CCD ID:

WRH

Number of entries in BioLiP:

Chemical formula:

C19 H33 N3 O6

InChI:

InChI=1S/C19H33N3O6/c1-5-9-20-17(25)14(23)11-15(24)21-16(12(3)6-2)18(26)22-10-7-8-13(22)19(27)28-4/h12-14,16,23H,5-11H2,1-4H3,(H,20,25)(H,21,24)/t12-,13-,14-,16-/m0/s1

InChIKey:

BPKXMNJKFGYWKB-YXWQFLTLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)OC)O
CACTVS 3.385	CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(=O)OC
CACTVS 3.385	CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC
OpenEye OEToolkits 2.0.7	CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC)O

Name:

methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate;
CA-074 methyl ester (bound)

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).