BioLiP

PDB

BioLiP

PDB CCD ID:

27S

Number of entries in BioLiP:

Chemical formula:

C16 H23 N3 O5 S

InChI:

InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16-/m1/s1

InChIKey:

YPLGHUGDNRYXJS-BFQNTYOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)O[CH]1CC(=C[C]2(SC(=NC2=O)N)[CH]1NC(C)=O)C(O)=O
CACTVS 3.385	CCC(CC)O[C@@H]1CC(=C[C@@]2(SC(=NC2=O)N)[C@H]1NC(C)=O)C(O)=O
OpenEye OEToolkits 1.7.6	CCC(CC)O[C@@H]1CC(=C[C@@]2([C@H]1NC(=O)C)C(=O)N=C(S2)N)C(=O)O
OpenEye OEToolkits 1.7.6	CCC(CC)OC1CC(=CC2(C1NC(=O)C)C(=O)N=C(S2)N)C(=O)O
ACDLabs 12.01	O=C(O)C2=CC1(SC(=NC1=O)N)C(NC(=O)C)C(OC(CC)CC)C2

Name:

(5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid

ZINC:

ZINC000095921187

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).