BioLiP

PDB

BioLiP

PDB CCD ID:

VLK

Number of entries in BioLiP:

Chemical formula:

C19 H35 N3 O4 S

InChI:

InChI=1S/C19H35N3O4S/c1-4-5-6-8-15(11-21(26)13-23)18(24)20-17(14(2)3)19(25)22-10-7-9-16(22)12-27/h13-17,26-27H,4-12H2,1-3H3,(H,20,24)/t15-,16?,17+/m1/s1

InChIKey:

KKQZXQHPCTWHGR-SKQWJGTPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC[C@H](CN(C=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC1CS
CACTVS 3.385	CCCCC[CH](CN(O)C=O)C(=O)N[CH](C(C)C)C(=O)N1CCCC1CS
CACTVS 3.385	CCCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCCC1CS
OpenEye OEToolkits 2.0.7	CCCCCC(CN(C=O)O)C(=O)NC(C(C)C)C(=O)N1CCCC1CS

Name:

(2R)-2-[[methanoyl(oxidanyl)amino]methyl]-N-[(2S)-3-methyl-1-oxidanylidene-1-[2-(sulfanylmethyl)pyrrolidin-1-yl]butan-2-yl]heptanamide

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).