BioLiP

PDB

BioLiP

PDB CCD ID:

ACW

Number of entries in BioLiP:

Chemical formula:

C15 H25 N3 O6 S

InChI:

InChI=1S/C15H25N3O6S/c1-15(5-6-15)11(14(23)24)18-12(20)9(7-25)17-10(19)4-2-3-8(16)13(21)22/h8-9,11,25H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,11-/m0/s1

InChIKey:

RSWNRYJZSUJOPA-QXEWZRGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0	CC1(CC1)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
CACTVS 3.341	CC1(CC1)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
ACDLabs 10.04	O=C(NC(C(=O)O)C1(C)CC1)C(NC(=O)CCCC(C(=O)O)N)CS
CACTVS 3.341	CC1(CC1)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O

Name:

D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE

ZINC:

ZINC000016052188

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).