Chemical Components in the PDB

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C8D : Summary

Code

C8D

One-letter code

X

Molecule name

N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-{(1R)-3-hydroxy-1-[hydroxy(oxido)boranyl]propyl}-4-(isoquinolin-1-yloxy)-L-prolinamide
OpenEye OEToolkits 1.6.1 [(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethyl-butanoyl]-4-isoquinolin-1-yloxy-pyrrolidin-2-yl]carbonylamino]-3-hydroxy-propyl]-hydroxy-borinate

Formula

C29 H40 B N4 O8

Formal charge

-1

Molecular weight

583.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N3C(C(=O)NC(B([O-])O)CCO)CC(Oc1nccc2c1cccc2)C3)C(NC(=O)OC4CCCC4)C(C)(C)C
SMILES CACTVS 3.352 CC(C)(C)[CH](NC(=O)OC1CCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH](CCO)B(O)[O-])Oc3nccc4ccccc34
SMILES OpenEye OEToolkits 1.6.1 B(C(CCO)NC(=O)C1CC(CN1C(=O)C(C(C)(C)C)NC(=O)OC2CCCC2)Oc3c4ccccc4ccn3)(O)[O-]
Canonical SMILES CACTVS 3.352 CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CCO)B(O)[O-])Oc3nccc4ccccc34
Canonical SMILES OpenEye OEToolkits 1.6.1 B([C@H](CCO)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC2CCCC2)Oc3c4ccccc4ccn3)(O)[O-]

IUPAC InChI

InChI=1S/C29H40BN4O8/c1-29(2,3)24(33-28(38)42-19-9-5-6-10-19)27(37)34-17-20(16-22(34)25(36)32-23(13-15-35)30(39)40)41-26-21-11-7-4-8-18(21)12-14-31-26/h4,7-8,11-12,14,19-20,22-24,35,39H,5-6,9-10,13,15-17H2,1-3H3,(H,32,36)(H,33,38)/q-1/t20-,22+,23+,24-/m1/s1

IUPAC InChI key

COHYIEQRPXQCHT-AYVPJYCDSA-N
C8D

wwPDB Information

Atom count

82 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned