SEQ2FUN

BioLiP

PDB CCD ID: A1CM7
Number of entries in BioLiP: 3
Chemical formula: C36 H43 Cl N10 O4
InChI: InChI=1S/C36H43ClN10O4/c1-36(2,51)14-17-47-29-18-21(6-10-27(29)44(4)35(47)50)39-32-26(37)20-38-34(41-32)43(3)22-12-15-46(16-13-22)23-7-8-24-28(19-23)45(5)42-31(24)25-9-11-30(48)40-33(25)49/h6-8,10,18-20,22,25,51H,9,11-17H2,1-5H3,(H,38,39,41)(H,40,48,49)/t25-/m1/s1
InChIKey: UAPMBWAZZWBDFF-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3c(cnc(n3)N(C)C4CCN(CC4)c5ccc6c(c5)n(nc6[C@H]7CCC(=O)NC7=O)C)Cl)O
CACTVS 3.385Cn1nc([C@H]2CCC(=O)NC2=O)c3ccc(cc13)N4CCC(CC4)N(C)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)N(CCC(C)(C)O)c7c6)n5
OpenEye OEToolkits 3.1.0.0CC(C)(CCN1c2cc(ccc2N(C1=O)C)Nc3c(cnc(n3)N(C)C4CCN(CC4)c5ccc6c(c5)n(nc6C7CCC(=O)NC7=O)C)Cl)O
CACTVS 3.385Cn1nc([CH]2CCC(=O)NC2=O)c3ccc(cc13)N4CCC(CC4)N(C)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)N(CCC(C)(C)O)c7c6)n5
ACDLabs 14.52CC(C)(O)CCN1C(=O)N(C)c2ccc(cc21)Nc1nc(ncc1Cl)N(C)C1CCN(CC1)c1ccc2c(c1)n(C)nc2C1CCC(=O)NC1=O
Name:(3R)-3-(6-{4-[(5-chloro-4-{[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-5-yl]amino}pyrimidin-2-yl)(methyl)amino]piperidin-1-yl}-1-methyl-1H-indazol-3-yl)piperidine-2,6-dione
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).