SEQ2FUN

BioLiP

PDB CCD ID: CLY
Number of entries in BioLiP: 2
Chemical formula: C18 H33 Cl N2 O5 S
InChI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
InChIKey: KDLRVYVGXIQJDK-AWPVFWJPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)Cl)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
OpenEye OEToolkits 1.5.0CCC[C@@H]1C[C@H]([N@@](C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl
ACDLabs 10.04ClC(C)C(NC(=O)C1N(C)CC(CCC)C1)C2OC(SC)C(O)C(O)C2O
CACTVS 3.341CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
Name:CLINDAMYCIN
ChEMBL: CHEMBL1753
DrugBank: DB01190
ZINC: ZINC000004038341
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).