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SummaryGeometryRelated PDB entries

YCW

Summary
Name:[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][4-(cyclopropylmethoxy)naphthalen-2-yl]methanone
Formula:C30 H29 N5 O3
Formal charge:0
Formula weight:507.583 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][4-(cyclopropylmethoxy)naphthalen-2-yl]methanone
OpenEye OEToolkits2.0.71~{H}-benzotriazol-5-yl-[(1~{R},2~{R},6~{S},7~{S})-9-[4-(cyclopropylmethoxy)naphthalen-2-yl]carbonyl-4,9-diazatricyclo[5.3.0.0^{2,6}]decan-4-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1cc2ccccc2c(OCC2CC2)c1)N1CC2C(C1)C1CN(CC21)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=1S/C30H29N5O3/c36-29(19-7-8-26-27(10-19)32-33-31-26)34-12-22-23(13-34)25-15-35(14-24(22)25)30(37)20-9-18-3-1-2-4-21(18)28(11-20)38-16-17-5-6-17/h1-4,7-11,17,22-25H,5-6,12-16H2,(H,31,32,33)/t22-,23+,24+,25-
InChIKeyInChI1.06KXLCIXWJASBLBZ-UCDDGIFISA-N
SMILES_CANONICALCACTVS3.385O=C(N1C[C@@H]2[C@H](C1)[C@H]3CN(C[C@@H]23)C(=O)c4cc(OCC5CC5)c6ccccc6c4)c7ccc8[nH]nnc8c7
SMILESCACTVS3.385O=C(N1C[CH]2[CH](C1)[CH]3CN(C[CH]23)C(=O)c4cc(OCC5CC5)c6ccccc6c4)c7ccc8[nH]nnc8c7
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cc(cc2OCC3CC3)C(=O)N4C[C@H]5[C@@H]6CN(C[C@@H]6[C@H]5C4)C(=O)c7ccc8c(c7)nn[nH]8
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cc(cc2OCC3CC3)C(=O)N4CC5C6CN(CC6C5C4)C(=O)c7ccc8c(c7)nn[nH]8

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PDB entries from 2026-03-18

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