Chemical Components in the PDB

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Z7F : Summary

Code

Z7F

One-letter code

X

Molecule name

trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-4-{(3aR,9bR)-7-[(2-chloro-6-fluorophenyl)methoxy]-9b-[(4-fluorophenyl)sulfonyl]-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl}cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.7 4-[[(3~{a}~{R},9~{b}~{R})-7-[(2-chloranyl-6-fluoranyl-phenyl)methoxy]-9~{b}-(4-fluorophenyl)sulfonyl-2,3~{a},4,5-tetrahydro-1~{H}-benzo[e]indol-3-yl]carbonyl]cyclohexane-1-carboxylic acid

Formula

C33 H32 Cl F2 N O6 S

Formal charge

0

Molecular weight

644.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(OCc1c(cccc1F)Cl)cc3c(cc2)C4(C(CC3)N(CC4)C(=O)C5CCC(CC5)C(=O)O)S(c6ccc(cc6)F)(=O)=O
SMILES CACTVS 3.385 OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)COc2ccc3c(c2)CCC4C3(CCN4C(=O)C5CCC(CC5)C(=O)O)S(=O)(=O)c6ccc(cc6)F)F
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(OCc5c(F)cccc5Cl)ccc34)[S](=O)(=O)c6ccc(F)cc6
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)COc2ccc3c(c2)CC[C@@H]4[C@]3(CCN4C(=O)C5CCC(CC5)C(=O)O)S(=O)(=O)c6ccc(cc6)F)F

IUPAC InChI

InChI=1S/C33H32ClF2NO6S/c34-28-2-1-3-29(36)26(28)19-43-24-11-14-27-22(18-24)8-15-30-33(27,44(41,42)25-12-9-23(35)10-13-25)16-17-37(30)31(38)20-4-6-21(7-5-20)32(39)40/h1-3,9-14,18,20-21,30H,4-8,15-17,19H2,(H,39,40)/t20-,21-,30-,33-/m1/s1

IUPAC InChI key

MWCCYYVYYDJWMW-KYNBKCAXSA-N
Z7F

wwPDB Information

Atom count

76 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-05

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned