BioLiP

PDB

BioLiP

PDB CCD ID:

BCV

Number of entries in BioLiP:

Chemical formula:

C14 H23 N3 O6 S

InChI:

InChI=1S/C14H23N3O6S/c15-8(13(20)21)2-1-3-10(18)16-9(6-24)12(19)17-11(14(22)23)7-4-5-7/h7-9,11,24H,1-6,15H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

InChIKey:

QDTDEZBVMFHOLY-ATZCPNFKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0	C1CC1C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
CACTVS 3.341	N[C@@H](CCCC(=O)N[C@@H](CS)C(=O)N[C@H](C1CC1)C(O)=O)C(O)=O
CACTVS 3.341	N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C1CC1)C(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)C(NC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)C1CC1

Name:

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

ZINC:

ZINC000016052189

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).