Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

YEH

Summary
Name:[(3aS,3bS,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-chloro-9H-carbazol-2-yl)methanone
Formula:C28 H23 Cl N6 O2
Formal charge:0
Formula weight:510.974 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[(3aS,3bS,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-chloro-9H-carbazol-2-yl)methanone
OpenEye OEToolkits2.0.7[(1~{S},2~{S},6~{R},7~{R})-9-(1~{H}-benzotriazol-5-ylcarbonyl)-4,9-diazatricyclo[5.3.0.0^{2,6}]decan-4-yl]-(6-chloranyl-9~{H}-carbazol-2-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc2c3ccc(cc3[NH]c2cc1)C(=O)N1CC2C(C1)C1CN(CC21)C(=O)c1cc2nn[NH]c2cc1
InChIInChI1.06InChI=1S/C28H23ClN6O2/c29-16-3-6-23-18(9-16)17-4-1-14(7-25(17)30-23)27(36)34-10-19-20(11-34)22-13-35(12-21(19)22)28(37)15-2-5-24-26(8-15)32-33-31-24/h1-9,19-22,30H,10-13H2,(H,31,32,33)/t19-,20+,21+,22?/m0/s1
InChIKeyInChI1.06UCSZLTVMEILRKY-DJQAVYROSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2[nH]c3cc(ccc3c2c1)C(=O)N4C[C@H]5[C@@H](C4)[C@@H]6CN(C[C@H]56)C(=O)c7ccc8[nH]nnc8c7
SMILESCACTVS3.385Clc1ccc2[nH]c3cc(ccc3c2c1)C(=O)N4C[CH]5[CH](C4)[CH]6CN(C[CH]56)C(=O)c7ccc8[nH]nnc8c7
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c3cc(ccc3[nH]c2cc1C(=O)N4C[C@@H]5[C@H](C4)[C@@H]6[C@H]5CN(C6)C(=O)c7ccc8c(c7)nn[nH]8)Cl
SMILESOpenEye OEToolkits2.0.7c1cc2c3cc(ccc3[nH]c2cc1C(=O)N4CC5C(C4)C6C5CN(C6)C(=O)c7ccc8c(c7)nn[nH]8)Cl

251174

PDB entries from 2026-03-25

PDB statisticsPDBj update infoContact PDBjnumon