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BioLiP Library

PDB CCD ID: O5S
Number of entries in BioLiP: 3
Chemical formula: C31 H35 Cl N4 O4
InChI: InChI=1S/C31H35ClN4O4/c1-4-27(38)35-15-22(16-35)33-26(37)17-36-29-18(2)12-21(32)13-24(29)28(30(36)19-8-9-19)31(39)34-11-10-23-20(14-34)6-5-7-25(23)40-3/h5-7,12-13,19,22H,4,8-11,14-17H2,1-3H3,(H,33,37)
InChIKey: DLHKDPGFCFXJMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCC(N6CC(NC(=O)Cn1c5c(c(c1C2CC2)C(N4CCc3c(OC)cccc3C4)=O)cc(Cl)cc5C)C6)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)NC(=O)Cn2c3c(cc(cc3c(c2C4CC4)C(=O)N5CCc6c(cccc6OC)C5)Cl)C
CACTVS 3.385CCC(=O)N1CC(C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cccc5OC)c6cc(Cl)cc(C)c26
Name:2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
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)(download the PDF file).
  • 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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