Chemical Components in the PDB

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C1I : Summary

Code

C1I

One-letter code

X

Molecule name

CORTISTATIN A

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R,3S,5R,17alpha)-3-(dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol

Formula

C30 H36 N2 O3

Formal charge

0

Molecular weight

472.618 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC5C4=CC7=CCC3(C(c2cc1cnccc1cc2)CCC3C76OC4(CC(N(C)C)C5O)CC6)C
SMILES CACTVS 3.385 CN(C)[CH]1C[C]23CC[C]4(O2)[CH]5CC[CH](c6ccc7ccncc7c6)[C]5(C)CC=C4C=C3[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CC12CC=C3C=C4C(C(C(CC45CCC3(C1CCC2c6ccc7ccncc7c6)O5)N(C)C)O)O
Canonical SMILES CACTVS 3.385 CN(C)[C@H]1C[C@@]23CC[C@]4(O2)[C@@H]5CC[C@H](c6ccc7ccncc7c6)[C@@]5(C)CC=C4C=C3[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC[C@@H]2c6ccc7ccncc7c6)O5)N(C)C)O)O

IUPAC InChI

InChI=1S/C30H36N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-5,8-9,13-15,17,22,24-27,33-34H,6-7,10-12,16H2,1-3H3/t22-,24+,25-,26-,27-,28-,29-,30-/m1/s1

IUPAC InChI key

KSGZCKSNTAJOJS-DZBMUNJRSA-N
C1I

wwPDB Information

Atom count

71 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-27

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned