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BioLiP

PDB CCD ID: Y4X
Number of entries in BioLiP: 1
Chemical formula: C27 H22 F2 N4 O3 S
InChI: InChI=1S/C27H22F2N4O3S/c1-33(19-2-5-25-23(11-19)31-14-37-25)27(36)24(8-15-6-17(28)10-18(29)7-15)32-26(35)9-16-13-30-22-4-3-20(34)12-21(16)22/h2-7,10-14,24,30,34H,8-9H2,1H3,(H,32,35)/t24-/m1/s1
InChIKey: ZEQNNGUVENPVCM-XMMPIXPASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Oc1ccc2[NH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)C(=O)N(C)c3cc4ncsc4cc3)c2c1
OpenEye OEToolkits 2.0.7CN(c1ccc2c(c1)ncs2)C(=O)[C@H](Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O
CACTVS 3.385CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7CN(c1ccc2c(c1)ncs2)C(=O)C(Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5)O
CACTVS 3.385CN(C(=O)[CH](Cc1cc(F)cc(F)c1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c4ccc5scnc5c4
Name:N-(1,3-benzothiazol-5-yl)-3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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