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SummaryGeometryRelated PDB entries

Y0Q

Summary
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
Formula:C25 H25 Cl N6 O3
Formal charge:0
Formula weight:492.957 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(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
OpenEye OEToolkits2.0.71~{H}-benzotriazol-5-yl-[(1~{S},2~{R},6~{S},7~{R})-9-[5-chloranyl-4-(cyclopropylmethoxy)pyridin-2-yl]carbonyl-4,9-diazatricyclo[5.3.0.0^{2,6}]decan-4-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cnc(cc1OCC1CC1)C(=O)N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=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)
InChIKeyInChI1.06ZWVQJXMQLPTWPF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1cnc(cc1OCC2CC2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILESCACTVS3.385Clc1cnc(cc1OCC2CC2)C(=O)N3C[CH]4[CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(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
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6cc(c(cn6)Cl)OCC7CC7)nn[nH]2

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PDB entries from 2026-02-04

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