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BioLiP

PDB CCD ID: 5NY
Number of entries in BioLiP: 1
Chemical formula: C29 H24 Cl N9 O
InChI: InChI=1S/C29H24ClN9O/c1-18-7-10-24-22(13-18)26(27-34-36-37-35-27)25-11-12-29(15-39(24)25,19-5-3-2-4-6-19)33-28(40)21-9-8-20(14-23(21)30)38-16-31-32-17-38/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,40)(H,34,35,36,37)/t29-/m1/s1
InChIKey: TUCDMISJVGVBLL-GDLZYMKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc2c(c1)c(c3n2C[C@](CC3)(c4ccccc4)NC(=O)c5ccc(cc5Cl)n6cnnc6)c7[nH]nnn7
CACTVS 3.385Cc1ccc2n3C[C](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(cc5Cl)n6cnnc6)c7ccccc7
CACTVS 3.385Cc1ccc2n3C[C@@](CCc3c(c4[nH]nnn4)c2c1)(NC(=O)c5ccc(cc5Cl)n6cnnc6)c7ccccc7
OpenEye OEToolkits 2.0.4Cc1ccc2c(c1)c(c3n2CC(CC3)(c4ccccc4)NC(=O)c5ccc(cc5Cl)n6cnnc6)c7[nH]nnn7
Name:2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
ZINC: ZINC000263621069
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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