Chemical Components in the PDB

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ZY8 : Summary

Code

ZY8

One-letter code

X

Molecule name

(4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-8aH-4,8-methanobis[1]benzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-8aH-4,8-methanobis[1]benzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol

Formula

C26 H25 N O4

Formal charge

0

Molecular weight

415.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC12Cc3c(oc4ccccc43)C3Oc4c(O)ccc5CC1N(CC1CC1)CCC32c54
SMILES CACTVS 3.385 Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)c6oc7ccccc7c6C[C]35O)CC8CC8
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c(o2)C4C56CCN(C(C5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8
Canonical SMILES CACTVS 3.385 Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c6oc7ccccc7c6C[C@@]35O)CC8CC8
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c(o2)[C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)Cc7c6c(c(cc7)O)O4)CC8CC8

IUPAC InChI

InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1

IUPAC InChI key

ZHVWWEYETMPAMX-IFKAHUTRSA-N
ZY8

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-17

Last modified at

2023-05-12

Status

Released

Obsoleted

Not Assigned