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BioLiP

PDB CCD ID: Y0Q
Number of entries in BioLiP: 1
Chemical formula: C25 H25 Cl N6 O3
InChI: InChI=1S/C25H25ClN6O3/c26-19-7-27-22(6-23(19)35-12-13-1-2-13)25(34)32-10-17-15-8-31(9-16(15)18(17)11-32)24(33)14-3-4-20-21(5-14)29-30-28-20/h3-7,13,15-18H,1-2,8-12H2,(H,28,29,30)
InChIKey: ZWVQJXMQLPTWPF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]5[C@H]4CN(C5)C(=O)c6cc(c(cn6)Cl)OCC7CC7)nn[nH]2
ACDLabs 12.01Clc1cnc(cc1OCC1CC1)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6cc(c(cn6)Cl)OCC7CC7)nn[nH]2
CACTVS 3.385Clc1cnc(cc1OCC2CC2)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
CACTVS 3.385Clc1cnc(cc1OCC2CC2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6
Name:[(3aR,3bR,6aR,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-chloro-4-(cyclopropylmethoxy)pyridin-2-yl]methanone
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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