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BioLiP

PDB CCD ID: 4LC
Number of entries in BioLiP: 1
Chemical formula: C29 H25 N5 O3
InChI: InChI=1S/C29H25N5O3/c1-33-25-14-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)8-10-23(25)32-28(33)22-16-31-24-13-18(15-30)7-9-21(22)24/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3/t26-,27-/m0/s1
InChIKey: BFUYKHPXWBXKQQ-SVBPBHIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6
CACTVS 3.385Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[CH]([CH]5CO)c6ccccc6
ACDLabs 12.01c2(ccc1nc(n(C)c1c2)c3cnc4c3ccc(c4)C#N)C(N6CCOC(c5ccccc5)C6CO)=O
OpenEye OEToolkits 1.9.2Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCOC(C5CO)c6ccccc6
CACTVS 3.385Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6
Name:3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile
ZINC: ZINC000230585846
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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